5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one

C11H7ClN6O3 — CID 142478716

IUPAC5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(Nc3nc(Cl)ncc3[N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C11H7ClN6O3/c12-10-13-4-8(18(20)21)9(17-10)14-5-1-2-6-7(3-5)16-11(19)15-6/h1-4H,(H,13,14,17)(H2,15,16,19)
InChIKeyHKFDYZARIWFPDU-UHFFFAOYSA-N
MW306.67 g/mol
LogP1.95
Rot. Bonds3

About 5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one

5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 142478716) has the molecular formula C11H7ClN6O3 and a molecular weight of 306.67 g/mol. Its IUPAC name is 5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID142478716
Molecular FormulaC11H7ClN6O3
Molecular Weight306.67 g/mol
Exact Mass306.03
IUPAC Name5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(Nc3nc(Cl)ncc3[N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C11H7ClN6O3/c12-10-13-4-8(18(20)21)9(17-10)14-5-1-2-6-7(3-5)16-11(19)15-6/h1-4H,(H,13,14,17)(H2,15,16,19)
InChIKeyHKFDYZARIWFPDU-UHFFFAOYSA-N
XLogP1.95
TPSA129.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid
CID 174840132
2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 89428713
2-chloro-N-(2,6-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 114043345
2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
CID 157386762
2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 114043110
2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
CID 159449059
2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 101423547
2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione
CID 121400792
2-chloro-N-(2-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 114043106
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695
2,5-dichloro-N-(2-nitrophenyl)pyrimidin-4-amine
CID 142497262
2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 114257791

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one (CID 142478716) is 5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(Nc3nc(Cl)ncc3[N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is HKFDYZARIWFPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN6O3/c12-10-13-4-8(18(20)21)9(17-10)14-5-1-2-6-7(3-5)16-11(19)15-6/h1-4H,(H,13,14,17)(H2,15,16,19).
What are the key properties of 5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one?
5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 306.67 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 142478716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).