4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile

C14H12N6O — CID 135386159

IUPAC4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile
SMILESCn1c(=O)n(C)c2cc(Nc3ncncc3C#N)ccc21
InChIInChI=1S/C14H12N6O/c1-19-11-4-3-10(5-12(11)20(2)14(19)21)18-13-9(6-15)7-16-8-17-13/h3-5,7-8H,1-2H3,(H,16,17,18)
InChIKeyZLIUSBSWBDAAIG-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.28
Rot. Bonds2

About 4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile

4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 135386159) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile
PubChem CID135386159
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile
SMILESCn1c(=O)n(C)c2cc(Nc3ncncc3C#N)ccc21
InChIInChI=1S/C14H12N6O/c1-19-11-4-3-10(5-12(11)20(2)14(19)21)18-13-9(6-15)7-16-8-17-13/h3-5,7-8H,1-2H3,(H,16,17,18)
InChIKeyZLIUSBSWBDAAIG-UHFFFAOYSA-N
XLogP1.28
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile (CID 135386159) is 4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile is Cn1c(=O)n(C)c2cc(Nc3ncncc3C#N)ccc21.
What is the InChIKey of 4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is ZLIUSBSWBDAAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c1-19-11-4-3-10(5-12(11)20(2)14(19)21)18-13-9(6-15)7-16-8-17-13/h3-5,7-8H,1-2H3,(H,16,17,18).
What are the key properties of 4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile?
4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 280.29 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 135386159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).