3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane

C24H19Cl2FN8O2 — CID 159051783

IUPAC3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane
SMILESCn1c(=O)n(-c2ccnc(Cl)n2)c2ccccc21.O=c1[nH]c2ccccc2n1-c1ccnc(Cl)n1.[2H]CF
InChIInChI=1S/C12H9ClN4O.C11H7ClN4O.CH3F/c1-16-8-4-2-3-5-9(8)17(12(16)18)10-6-7-14-11(13)15-10;12-10-13-6-5-9(15-10)16-8-4-2-1-3-7(8)14-11(16)17;1-2/h2-7H,1H3;1-6H,(H,14,17);1H3/i;;1D
InChIKeyJXIWDBRIGZHQSQ-PRQZKWGPSA-N
MW542.38 g/mol
LogP4.12
Rot. Bonds2

About 3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane

3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane (PubChem CID 159051783) has the molecular formula C24H19Cl2FN8O2 and a molecular weight of 542.38 g/mol. Its IUPAC name is 3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane.

Molecular Properties

Compound Name3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane
PubChem CID159051783
Molecular FormulaC24H19Cl2FN8O2
Molecular Weight542.38 g/mol
Exact Mass541.11
IUPAC Name3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane
SMILESCn1c(=O)n(-c2ccnc(Cl)n2)c2ccccc21.O=c1[nH]c2ccccc2n1-c1ccnc(Cl)n1.[2H]CF
InChIInChI=1S/C12H9ClN4O.C11H7ClN4O.CH3F/c1-16-8-4-2-3-5-9(8)17(12(16)18)10-6-7-14-11(13)15-10;12-10-13-6-5-9(15-10)16-8-4-2-1-3-7(8)14-11(16)17;1-2/h2-7H,1H3;1-6H,(H,14,17);1H3/i;;1D
InChIKeyJXIWDBRIGZHQSQ-PRQZKWGPSA-N
XLogP4.12
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane with MolForge

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

Launch Full Analysis

Related Compounds

3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one
CID 87584662
3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 163553194
1-methyl-3-(1-methyltriazol-4-yl)benzimidazol-2-one
CID 10585488
3-(2-methoxy-4-pyridinyl)-1H-benzimidazol-2-one
CID 146172820
3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-one
CID 151179196
1-(2-chloropyrimidin-4-yl)-4,4-dimethylimidazolidin-2-one
CID 130469670
3-(2,6-dimethyl-3-pyridinyl)-1H-benzimidazol-2-one
CID 150942006
3-quinolin-5-yl-1H-benzimidazol-2-one
CID 146175427
3-pyridin-2-yl-5-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208195
3-quinolin-3-yl-1H-benzimidazol-2-one
CID 150795501
3-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-1H-benzimidazol-2-one
CID 159500972
1-(2-chloropyrimidin-4-yl)-3-(sulfonylamino)indole
CID 130206178

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane?
The IUPAC name of 3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane (CID 159051783) is 3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane.
What is the SMILES notation for 3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane?
The canonical SMILES for 3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane is Cn1c(=O)n(-c2ccnc(Cl)n2)c2ccccc21.O=c1[nH]c2ccccc2n1-c1ccnc(Cl)n1.[2H]CF.
What is the InChIKey of 3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane?
The InChIKey is JXIWDBRIGZHQSQ-PRQZKWGPSA-N. The full InChI is InChI=1S/C12H9ClN4O.C11H7ClN4O.CH3F/c1-16-8-4-2-3-5-9(8)17(12(16)18)10-6-7-14-11(13)15-10;12-10-13-6-5-9(15-10)16-8-4-2-1-3-7(8)14-11(16)17;1-2/h2-7H,1H3;1-6H,(H,14,17);1H3/i;;1D.
What are the key properties of 3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane?
3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane has a molecular weight of 542.38 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane is sourced from PubChem (CID 159051783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).