N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine

C17H11ClN6O2 — CID 127050339

IUPACN-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc2c(cnn2-c2ccnc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H11ClN6O2/c18-12-1-3-13(4-2-12)21-17-19-8-7-16(22-17)23-15-6-5-14(24(25)26)9-11(15)10-20-23/h1-10H,(H,19,21,22)
InChIKeyWRPBKMHNLCOBRD-UHFFFAOYSA-N
MW366.77 g/mol
LogP4.12
Rot. Bonds4

About N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine

N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine (PubChem CID 127050339) has the molecular formula C17H11ClN6O2 and a molecular weight of 366.77 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine
PubChem CID127050339
Molecular FormulaC17H11ClN6O2
Molecular Weight366.77 g/mol
Exact Mass366.06
IUPAC NameN-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc2c(cnn2-c2ccnc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H11ClN6O2/c18-12-1-3-13(4-2-12)21-17-19-8-7-16(22-17)23-15-6-5-14(24(25)26)9-11(15)10-20-23/h1-10H,(H,19,21,22)
InChIKeyWRPBKMHNLCOBRD-UHFFFAOYSA-N
XLogP4.12
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 54.12
H-Bond Donors ≤ 51
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-(4-nitrophenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 6539363
1-tert-butyl-5-nitroindazole
CID 15147634
6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 4187713
6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563704
2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826973
4-(6-nitroindazol-1-yl)pyridine-2-carboxylic acid
CID 43142906
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
2-(6-nitroindazol-1-yl)pyrimidine-4-carboxylic acid
CID 107554576
1-[(4-chloro-2-pyridinyl)methyl]-6-nitroindazole
CID 79246153
N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine
CID 11673977
1-(4-chlorophenyl)-5-nitroindole
CID 102404578
methane;methyl 5-nitroindazole-1-carboxylate
CID 175242538

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine?
The IUPAC name of N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine (CID 127050339) is N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine is O=[N+]([O-])c1ccc2c(cnn2-c2ccnc(Nc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine?
The InChIKey is WRPBKMHNLCOBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN6O2/c18-12-1-3-13(4-2-12)21-17-19-8-7-16(22-17)23-15-6-5-14(24(25)26)9-11(15)10-20-23/h1-10H,(H,19,21,22).
What are the key properties of N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine?
N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine has a molecular weight of 366.77 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 127050339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).