[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane

C20H24N6O2S — CID 137405601

IUPAC[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(=O)C2CC2)nc(-n2cnc3ccccc32)n1
InChIInChI=1S/C20H24N6O2S/c1-14-12-28-10-9-25(14)19-11-18(24-29(2,27)15-7-8-15)22-20(23-19)26-13-21-16-5-3-4-6-17(16)26/h3-6,11,13-15H,7-10,12H2,1-2H3/t14-,29?/m1/s1
InChIKeyCHMDAOJBIGUHQC-AIGSFVTNSA-N
MW412.52 g/mol
LogP2.93
Rot. Bonds4

About [2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane

[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane (PubChem CID 137405601) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is [2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
PubChem CID137405601
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(=O)C2CC2)nc(-n2cnc3ccccc32)n1
InChIInChI=1S/C20H24N6O2S/c1-14-12-28-10-9-25(14)19-11-18(24-29(2,27)15-7-8-15)22-20(23-19)26-13-21-16-5-3-4-6-17(16)26/h3-6,11,13-15H,7-10,12H2,1-2H3/t14-,29?/m1/s1
InChIKeyCHMDAOJBIGUHQC-AIGSFVTNSA-N
XLogP2.93
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137405562
2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane
CID 142518114
2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498347
4-[2-(benzimidazol-1-yl)-6-(thiolan-2-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 142533170
4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-2-amine
CID 155658783
dimethyl-[2-(2-methylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
CID 142518006
dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-propylimidazol-1-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;ethane
CID 142518092
[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 162047928
4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
CID 137417679
cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane
CID 159010925
butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane
CID 137417709
6-chloro-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
CID 137417788

Frequently Asked Questions

What is the IUPAC name of [2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane?
The IUPAC name of [2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane (CID 137405601) is [2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane?
The canonical SMILES for [2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=S(C)(=O)C2CC2)nc(-n2cnc3ccccc32)n1.
What is the InChIKey of [2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane?
The InChIKey is CHMDAOJBIGUHQC-AIGSFVTNSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-14-12-28-10-9-25(14)19-11-18(24-29(2,27)15-7-8-15)22-20(23-19)26-13-21-16-5-3-4-6-17(16)26/h3-6,11,13-15H,7-10,12H2,1-2H3/t14-,29?/m1/s1.
What are the key properties of [2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane?
[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane has a molecular weight of 412.52 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 137405601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).