dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide

C90H121N25O12S5 — CID 158616952

IUPACdimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide
SMILESCCNC(=O)c1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(C)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccccc2)n1.Cc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(C(N)=O)n1.Cc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)ccn1.Cc1cccc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)c1
InChIInChI=1S/C20H28N6O3S.C18H24N6O3S.C18H24N4O2S.C17H23N5O2S.C17H22N4O2S/c1-6-21-20(27)16-10-15(9-13(2)22-16)19-23-17(25-30(4,5)28)11-18(24-19)26-7-8-29-12-14(26)3;1-11-7-13(8-14(20-11)17(19)25)18-21-15(23-28(3,4)26)9-16(22-18)24-5-6-27-10-12(24)2;1-13-6-5-7-15(10-13)18-19-16(21-25(3,4)23)11-17(20-18)22-8-9-24-12-14(22)2;1-12-9-14(5-6-18-12)17-19-15(21-25(3,4)23)10-16(20-17)22-7-8-24-11-13(22)2;1-13-12-23-10-9-21(13)16-11-15(20-24(2,3)22)18-17(19-16)14-7-5-4-6-8-14/h9-11,14H,6-8,12H2,1-5H3,(H,21,27);7-9,12H,5-6,10H2,1-4H3,(H2,19,25);5-7,10-11,14H,8-9,12H2,1-4H3;5-6,9-10,13H,7-8,11H2,1-4H3;4-8,11,13H,9-10,12H2,1-3H3/t14-;12-;14-;2*13-/m11111/s1
InChIKeyHXMXLUVZGRKFGB-GITIGAKTSA-N
MW1905.46 g/mol
LogP11.91
Rot. Bonds18

About dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide

dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide (PubChem CID 158616952) has the molecular formula C90H121N25O12S5 and a molecular weight of 1905.46 g/mol. Its IUPAC name is dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Namedimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide
PubChem CID158616952
Molecular FormulaC90H121N25O12S5
Molecular Weight1905.46 g/mol
Exact Mass1903.82
IUPAC Namedimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide
SMILESCCNC(=O)c1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(C)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccccc2)n1.Cc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(C(N)=O)n1.Cc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)ccn1.Cc1cccc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)c1
InChIInChI=1S/C20H28N6O3S.C18H24N6O3S.C18H24N4O2S.C17H23N5O2S.C17H22N4O2S/c1-6-21-20(27)16-10-15(9-13(2)22-16)19-23-17(25-30(4,5)28)11-18(24-19)26-7-8-29-12-14(26)3;1-11-7-13(8-14(20-11)17(19)25)18-21-15(23-28(3,4)26)9-16(22-18)24-5-6-27-10-12(24)2;1-13-6-5-7-15(10-13)18-19-16(21-25(3,4)23)11-17(20-18)22-8-9-24-12-14(22)2;1-12-9-14(5-6-18-12)17-19-15(21-25(3,4)23)10-16(20-17)22-7-8-24-11-13(22)2;1-13-12-23-10-9-21(13)16-11-15(20-24(2,3)22)18-17(19-16)14-7-5-4-6-8-14/h9-11,14H,6-8,12H2,1-5H3,(H,21,27);7-9,12H,5-6,10H2,1-4H3,(H2,19,25);5-7,10-11,14H,8-9,12H2,1-4H3;5-6,9-10,13H,7-8,11H2,1-4H3;4-8,11,13H,9-10,12H2,1-3H3/t14-;12-;14-;2*13-/m11111/s1
InChIKeyHXMXLUVZGRKFGB-GITIGAKTSA-N
XLogP11.91
TPSA449.26 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds18
Heavy Atoms132
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001905.46
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Analyze dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide?
The IUPAC name of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide (CID 158616952) is dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide is CCNC(=O)c1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(C)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccccc2)n1.Cc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(C(N)=O)n1.Cc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)ccn1.Cc1cccc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)c1.
What is the InChIKey of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide?
The InChIKey is HXMXLUVZGRKFGB-GITIGAKTSA-N. The full InChI is InChI=1S/C20H28N6O3S.C18H24N6O3S.C18H24N4O2S.C17H23N5O2S.C17H22N4O2S/c1-6-21-20(27)16-10-15(9-13(2)22-16)19-23-17(25-30(4,5)28)11-18(24-19)26-7-8-29-12-14(26)3;1-11-7-13(8-14(20-11)17(19)25)18-21-15(23-28(3,4)26)9-16(22-18)24-5-6-27-10-12(24)2;1-13-6-5-7-15(10-13)18-19-16(21-25(3,4)23)11-17(20-18)22-8-9-24-12-14(22)2;1-12-9-14(5-6-18-12)17-19-15(21-25(3,4)23)10-16(20-17)22-7-8-24-11-13(22)2;1-13-12-23-10-9-21(13)16-11-15(20-24(2,3)22)18-17(19-16)14-7-5-4-6-8-14/h9-11,14H,6-8,12H2,1-5H3,(H,21,27);7-9,12H,5-6,10H2,1-4H3,(H2,19,25);5-7,10-11,14H,8-9,12H2,1-4H3;5-6,9-10,13H,7-8,11H2,1-4H3;4-8,11,13H,9-10,12H2,1-3H3/t14-;12-;14-;2*13-/m11111/s1.
What are the key properties of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide?
dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 1905.46 g/mol, XLogP of 11.91, 18 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 158616952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).