4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile

C18H19ClN6O2 — CID 135386310

IUPAC4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ncnc(Cl)c3C#N)ccc21
InChIInChI=1S/C18H19ClN6O2/c1-18(2,27)6-7-25-14-8-11(4-5-13(14)24(3)17(25)26)23-16-12(9-20)15(19)21-10-22-16/h4-5,8,10,27H,6-7H2,1-3H3,(H,21,22,23)
InChIKeyUTGRPSLQZLJOQN-UHFFFAOYSA-N
MW386.84 g/mol
LogP2.56
Rot. Bonds5

About 4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile

4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 135386310) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile
PubChem CID135386310
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ncnc(Cl)c3C#N)ccc21
InChIInChI=1S/C18H19ClN6O2/c1-18(2,27)6-7-25-14-8-11(4-5-13(14)24(3)17(25)26)23-16-12(9-20)15(19)21-10-22-16/h4-5,8,10,27H,6-7H2,1-3H3,(H,21,22,23)
InChIKeyUTGRPSLQZLJOQN-UHFFFAOYSA-N
XLogP2.56
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile (CID 135386310) is 4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ncnc(Cl)c3C#N)ccc21.
What is the InChIKey of 4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is UTGRPSLQZLJOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c1-18(2,27)6-7-25-14-8-11(4-5-13(14)24(3)17(25)26)23-16-12(9-20)15(19)21-10-22-16/h4-5,8,10,27H,6-7H2,1-3H3,(H,21,22,23).
What are the key properties of 4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile?
4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 386.84 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 135386310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).