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

C18H22N6O2S — CID 137405562

IUPAC[2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCC1COCCN1c1cc(N=S(C)(C)=O)nc(-n2cnc3ccccc32)n1
InChIInChI=1S/C18H22N6O2S/c1-13-11-26-9-8-23(13)17-10-16(22-27(2,3)25)20-18(21-17)24-12-19-14-6-4-5-7-15(14)24/h4-7,10,12-13H,8-9,11H2,1-3H3
InChIKeyXTXRQWYMRAMWQP-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.40
Rot. Bonds3

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

[2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 137405562) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is [2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID137405562
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name[2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCC1COCCN1c1cc(N=S(C)(C)=O)nc(-n2cnc3ccccc32)n1
InChIInChI=1S/C18H22N6O2S/c1-13-11-26-9-8-23(13)17-10-16(22-27(2,3)25)20-18(21-17)24-12-19-14-6-4-5-7-15(14)24/h4-7,10,12-13H,8-9,11H2,1-3H3
InChIKeyXTXRQWYMRAMWQP-UHFFFAOYSA-N
XLogP2.40
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
CID 137405601
2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane
CID 142518114
dimethyl-[2-(2-methylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
CID 142518006
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
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
[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137417929
dimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
CID 174205306
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-cyclopropyl-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine
CID 137417699
dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
CID 137417745

Frequently Asked Questions

What is the IUPAC name of [2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (CID 137405562) is [2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is CC1COCCN1c1cc(N=S(C)(C)=O)nc(-n2cnc3ccccc32)n1.
What is the InChIKey of [2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is XTXRQWYMRAMWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-13-11-26-9-8-23(13)17-10-16(22-27(2,3)25)20-18(21-17)24-12-19-14-6-4-5-7-15(14)24/h4-7,10,12-13H,8-9,11H2,1-3H3.
What are the key properties of [2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
[2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 386.48 g/mol, XLogP of 2.40, 3 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-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 137405562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).