N-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine

C14H11ClN6O2 — CID 7585680

IUPACN-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2ccc(Cl)cc2)nc(-n2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C14H11ClN6O2/c1-9-6-13(18-11-4-2-10(15)3-5-11)19-14(17-9)20-8-12(7-16-20)21(22)23/h2-8H,1H3,(H,17,18,19)
InChIKeyXHRVNXZTYFLJMD-UHFFFAOYSA-N
MW330.74 g/mol
LogP3.28
Rot. Bonds4

About N-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine

N-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine (PubChem CID 7585680) has the molecular formula C14H11ClN6O2 and a molecular weight of 330.74 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine
PubChem CID7585680
Molecular FormulaC14H11ClN6O2
Molecular Weight330.74 g/mol
Exact Mass330.06
IUPAC NameN-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2ccc(Cl)cc2)nc(-n2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C14H11ClN6O2/c1-9-6-13(18-11-4-2-10(15)3-5-11)19-14(17-9)20-8-12(7-16-20)21(22)23/h2-8H,1H3,(H,17,18,19)
InChIKeyXHRVNXZTYFLJMD-UHFFFAOYSA-N
XLogP3.28
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine (CID 7585680) is N-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine is Cc1cc(Nc2ccc(Cl)cc2)nc(-n2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of N-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is XHRVNXZTYFLJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6O2/c1-9-6-13(18-11-4-2-10(15)3-5-11)19-14(17-9)20-8-12(7-16-20)21(22)23/h2-8H,1H3,(H,17,18,19).
What are the key properties of N-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
N-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 330.74 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 7585680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).