4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine

C18H26N6O3S — CID 137417777

IUPAC4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine
SMILESCCOc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(N)n1
InChIInChI=1S/C18H26N6O3S/c1-5-27-17-9-13(8-14(19)20-17)18-21-15(23-28(3,4)25)10-16(22-18)24-6-7-26-11-12(24)2/h8-10,12H,5-7,11H2,1-4H3,(H2,19,20)/t12-/m1/s1
InChIKeyOPFNKJLQWWJIQV-GFCCVEGCSA-N
MW406.51 g/mol
LogP2.10
Rot. Bonds5

About 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine

4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine (PubChem CID 137417777) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine.

Molecular Properties

Compound Name4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine
PubChem CID137417777
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine
SMILESCCOc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(N)n1
InChIInChI=1S/C18H26N6O3S/c1-5-27-17-9-13(8-14(19)20-17)18-21-15(23-28(3,4)25)10-16(22-18)24-6-7-26-11-12(24)2/h8-10,12H,5-7,11H2,1-4H3,(H2,19,20)/t12-/m1/s1
InChIKeyOPFNKJLQWWJIQV-GFCCVEGCSA-N
XLogP2.10
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine?
The IUPAC name of 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine (CID 137417777) is 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine.
What is the SMILES notation for 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine?
The canonical SMILES for 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine is CCOc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(N)n1.
What is the InChIKey of 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine?
The InChIKey is OPFNKJLQWWJIQV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-5-27-17-9-13(8-14(19)20-17)18-21-15(23-28(3,4)25)10-16(22-18)24-6-7-26-11-12(24)2/h8-10,12H,5-7,11H2,1-4H3,(H2,19,20)/t12-/m1/s1.
What are the key properties of 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine?
4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine has a molecular weight of 406.51 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-ethoxypyridin-2-amine is sourced from PubChem (CID 137417777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).