dimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane

C19H24N6O2S — CID 137405596

IUPACdimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESCc1ccc2ncn(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)c2c1
InChIInChI=1S/C19H24N6O2S/c1-13-5-6-15-16(9-13)25(12-20-15)19-21-17(23-28(3,4)26)10-18(22-19)24-7-8-27-11-14(24)2/h5-6,9-10,12,14H,7-8,11H2,1-4H3/t14-/m1/s1
InChIKeyOJVBRFYQEXGWAZ-CQSZACIVSA-N
MW400.51 g/mol
LogP2.71
Rot. Bonds3

About dimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane

dimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane (PubChem CID 137405596) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is dimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane.

Molecular Properties

Compound Namedimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
PubChem CID137405596
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Namedimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESCc1ccc2ncn(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)c2c1
InChIInChI=1S/C19H24N6O2S/c1-13-5-6-15-16(9-13)25(12-20-15)19-21-17(23-28(3,4)26)10-18(22-19)24-7-8-27-11-14(24)2/h5-6,9-10,12,14H,7-8,11H2,1-4H3/t14-/m1/s1
InChIKeyOJVBRFYQEXGWAZ-CQSZACIVSA-N
XLogP2.71
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The IUPAC name of dimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane (CID 137405596) is dimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane.
What is the SMILES notation for dimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The canonical SMILES for dimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane is Cc1ccc2ncn(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)c2c1.
What is the InChIKey of dimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The InChIKey is OJVBRFYQEXGWAZ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-13-5-6-15-16(9-13)25(12-20-15)19-21-17(23-28(3,4)26)10-18(22-19)24-7-8-27-11-14(24)2/h5-6,9-10,12,14H,7-8,11H2,1-4H3/t14-/m1/s1.
What are the key properties of dimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane?
dimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane has a molecular weight of 400.51 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(6-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane is sourced from PubChem (CID 137405596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).