N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine

C14H10ClFN6O2 — CID 7424270

IUPACN-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2ccc(F)c(Cl)c2)nc(-n2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C14H10ClFN6O2/c1-8-4-13(19-9-2-3-12(16)11(15)5-9)20-14(18-8)21-7-10(6-17-21)22(23)24/h2-7H,1H3,(H,18,19,20)
InChIKeyMTKONOMYLIZDBX-UHFFFAOYSA-N
MW348.73 g/mol
LogP3.42
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine (PubChem CID 7424270) has the molecular formula C14H10ClFN6O2 and a molecular weight of 348.73 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine
PubChem CID7424270
Molecular FormulaC14H10ClFN6O2
Molecular Weight348.73 g/mol
Exact Mass348.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2ccc(F)c(Cl)c2)nc(-n2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C14H10ClFN6O2/c1-8-4-13(19-9-2-3-12(16)11(15)5-9)20-14(18-8)21-7-10(6-17-21)22(23)24/h2-7H,1H3,(H,18,19,20)
InChIKeyMTKONOMYLIZDBX-UHFFFAOYSA-N
XLogP3.42
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.73
LogP ≤ 53.42
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

(3-Chloro-4-fluoro-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-4-yl-amine
CID 11817879
5-Chloranyl-~{n}-(4-Chlorophenyl)-2-(3,5-Dimethylpyrazol-1-Yl)pyrimidin-4-Amine
CID 11853273
N-(3-chloro-4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 5308580
(3-Chloro-4-fluoro-phenyl)-(5-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-yl)-amine
CID 11357877
(3-Chloro-4-fluoro-phenyl)-(6-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-yl)-amine
CID 11380375
N-(5-chloropyridin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 1225832
N-(5-chloro-2-fluorophenyl)-6-methyl-2-(4-methylimidazol-1-yl)pyrimidin-4-amine
CID 166628765
2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine
CID 59757978
N-(3-Chlorophenyl)-6-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)pyridazin-3-amine (5g)
CID 126842789
N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanamide
CID 2981360
(3-Chloro-4-fluoro-phenyl)-(7-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-yl)-amine
CID 11288910
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine
CID 49830515

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine (CID 7424270) is N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine is Cc1cc(Nc2ccc(F)c(Cl)c2)nc(-n2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is MTKONOMYLIZDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN6O2/c1-8-4-13(19-9-2-3-12(16)11(15)5-9)20-14(18-8)21-7-10(6-17-21)22(23)24/h2-7H,1H3,(H,18,19,20).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 348.73 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 7424270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).