5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one

C23H32N8O3 — CID 177185275

IUPAC5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one
SMILESCN(CCCN1CCCCCC1)c1ncnc(Nc2ccc3c(c2)n(C)c(=O)n3C)c1[N+](=O)[O-]
InChIInChI=1S/C23H32N8O3/c1-27(11-8-14-30-12-6-4-5-7-13-30)22-20(31(33)34)21(24-16-25-22)26-17-9-10-18-19(15-17)29(3)23(32)28(18)2/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,24,25,26)
InChIKeyGUFWNMLAYUKGHG-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.02
Rot. Bonds8

About 5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one

5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one (PubChem CID 177185275) has the molecular formula C23H32N8O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one
PubChem CID177185275
Molecular FormulaC23H32N8O3
Molecular Weight468.56 g/mol
Exact Mass468.26
IUPAC Name5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one
SMILESCN(CCCN1CCCCCC1)c1ncnc(Nc2ccc3c(c2)n(C)c(=O)n3C)c1[N+](=O)[O-]
InChIInChI=1S/C23H32N8O3/c1-27(11-8-14-30-12-6-4-5-7-13-30)22-20(31(33)34)21(24-16-25-22)26-17-9-10-18-19(15-17)29(3)23(32)28(18)2/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,24,25,26)
InChIKeyGUFWNMLAYUKGHG-UHFFFAOYSA-N
XLogP3.02
TPSA114.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-hydrazinyl-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine
CID 80914009
4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491739
4-N-butyl-4-N-methyl-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23491754
4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23491719
5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486506
4-N-(3-bromophenyl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526114
6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine
CID 23489696
5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one
CID 177185301
4-N-butyl-6-N-(2-fluorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491728
4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477908
4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491711
5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[3,2-b]pyridin-3-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one
CID 177185269

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one (CID 177185275) is 5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one is CN(CCCN1CCCCCC1)c1ncnc(Nc2ccc3c(c2)n(C)c(=O)n3C)c1[N+](=O)[O-].
What is the InChIKey of 5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is GUFWNMLAYUKGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O3/c1-27(11-8-14-30-12-6-4-5-7-13-30)22-20(31(33)34)21(24-16-25-22)26-17-9-10-18-19(15-17)29(3)23(32)28(18)2/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,24,25,26).
What are the key properties of 5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one?
5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 468.56 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[3-(azepan-1-yl)propyl-methylamino]-5-nitropyrimidin-4-yl]amino]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177185275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).