3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one

C21H26ClN5O3 — CID 123492958

IUPAC3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(C(O)Nc3cncc(Cl)n3)CC1)c(=O)n2C
InChIInChI=1S/C21H26ClN5O3/c1-26-16-8-7-15(30-2)9-17(16)27(21(26)29)12-13-3-5-14(6-4-13)20(28)25-19-11-23-10-18(22)24-19/h7-11,13-14,20,28H,3-6,12H2,1-2H3,(H,24,25)
InChIKeyCNDROGMOTVRYOT-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.03
Rot. Bonds6

About 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one

3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one (PubChem CID 123492958) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
PubChem CID123492958
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(C(O)Nc3cncc(Cl)n3)CC1)c(=O)n2C
InChIInChI=1S/C21H26ClN5O3/c1-26-16-8-7-15(30-2)9-17(16)27(21(26)29)12-13-3-5-14(6-4-13)20(28)25-19-11-23-10-18(22)24-19/h7-11,13-14,20,28H,3-6,12H2,1-2H3,(H,24,25)
InChIKeyCNDROGMOTVRYOT-UHFFFAOYSA-N
XLogP3.03
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-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

Related Compounds

3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 70819195
N-(2-chloro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 123754377
3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione
CID 162266018
N-(1,2-dimethylbenzimidazol-5-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 66554764
N-methoxy-1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxamide
CID 123890001
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 66554593
N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 66557154
5-methoxy-1-methyl-3-[[4-[4-[(2R)-5-oxooxolane-2-carbonyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one
CID 123734059
3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 161090123
4-[[6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 66555968
3-(cyclopropylmethyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10200588
3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one
CID 66556471

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The IUPAC name of 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one (CID 123492958) is 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one.
What is the SMILES notation for 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The canonical SMILES for 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one is COc1ccc2c(c1)n(CC1CCC(C(O)Nc3cncc(Cl)n3)CC1)c(=O)n2C.
What is the InChIKey of 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The InChIKey is CNDROGMOTVRYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-26-16-8-7-15(30-2)9-17(16)27(21(26)29)12-13-3-5-14(6-4-13)20(28)25-19-11-23-10-18(22)24-19/h7-11,13-14,20,28H,3-6,12H2,1-2H3,(H,24,25).
What are the key properties of 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one has a molecular weight of 431.92 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one is sourced from PubChem (CID 123492958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).