5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C18H22ClN5O2S — CID 135386315

IUPAC5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCSc1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1
InChIInChI=1S/C18H22ClN5O2S/c1-18(2,26)7-8-24-14-9-11(5-6-13(14)23(3)17(24)25)21-15-12(19)10-20-16(22-15)27-4/h5-6,9-10,26H,7-8H2,1-4H3,(H,20,21,22)
InChIKeyZNQUZTIYGJVWMO-UHFFFAOYSA-N
MW407.93 g/mol
LogP3.41
Rot. Bonds6

About 5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386315) has the molecular formula C18H22ClN5O2S and a molecular weight of 407.93 g/mol. Its IUPAC name is 5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386315
Molecular FormulaC18H22ClN5O2S
Molecular Weight407.93 g/mol
Exact Mass407.12
IUPAC Name5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCSc1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1
InChIInChI=1S/C18H22ClN5O2S/c1-18(2,26)7-8-24-14-9-11(5-6-13(14)23(3)17(24)25)21-15-12(19)10-20-16(22-15)27-4/h5-6,9-10,26H,7-8H2,1-4H3,(H,20,21,22)
InChIKeyZNQUZTIYGJVWMO-UHFFFAOYSA-N
XLogP3.41
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386315) is 5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is CSc1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1.
What is the InChIKey of 5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is ZNQUZTIYGJVWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2S/c1-18(2,26)7-8-24-14-9-11(5-6-13(14)23(3)17(24)25)21-15-12(19)10-20-16(22-15)27-4/h5-6,9-10,26H,7-8H2,1-4H3,(H,20,21,22).
What are the key properties of 5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 407.93 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).