N-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine

C20H16ClN7O2 — CID 173234270

IUPACN-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
SMILESCC(Nc1ccc([N+](=O)[O-])cn1)c1ncc(-c2ncc[nH]2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C20H16ClN7O2/c1-12(26-17-7-6-13(10-24-17)28(29)30)19-25-11-15(20-22-8-9-23-20)18(27-19)14-4-2-3-5-16(14)21/h2-12H,1H3,(H,22,23)(H,24,26)
InChIKeyVREAKNLMRJKWTN-UHFFFAOYSA-N
MW421.85 g/mol
LogP4.66
Rot. Bonds6

About N-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine

N-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine (PubChem CID 173234270) has the molecular formula C20H16ClN7O2 and a molecular weight of 421.85 g/mol. Its IUPAC name is N-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
PubChem CID173234270
Molecular FormulaC20H16ClN7O2
Molecular Weight421.85 g/mol
Exact Mass421.11
IUPAC NameN-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
SMILESCC(Nc1ccc([N+](=O)[O-])cn1)c1ncc(-c2ncc[nH]2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C20H16ClN7O2/c1-12(26-17-7-6-13(10-24-17)28(29)30)19-25-11-15(20-22-8-9-23-20)18(27-19)14-4-2-3-5-16(14)21/h2-12H,1H3,(H,22,23)(H,24,26)
InChIKeyVREAKNLMRJKWTN-UHFFFAOYSA-N
XLogP4.66
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173279181
N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173278976
N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173279091
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 142649362
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
5-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 133363978
N-[2-[4-(2-chlorophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173234269
6-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 22142669
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28544299
2,6-dichloro-N-[1-(1H-imidazol-2-yl)ethyl]-4-nitroaniline
CID 106891698
N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 22143003

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine (CID 173234270) is N-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine is CC(Nc1ccc([N+](=O)[O-])cn1)c1ncc(-c2ncc[nH]2)c(-c2ccccc2Cl)n1.
What is the InChIKey of N-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
The InChIKey is VREAKNLMRJKWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7O2/c1-12(26-17-7-6-13(10-24-17)28(29)30)19-25-11-15(20-22-8-9-23-20)18(27-19)14-4-2-3-5-16(14)21/h2-12H,1H3,(H,22,23)(H,24,26).
What are the key properties of N-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
N-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine has a molecular weight of 421.85 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 173234270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).