2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine

C16H16N6O2 — CID 8668786

IUPAC2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(Nc2cccc([N+](=O)[O-])c2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C16H16N6O2/c1-10-8-15(18-13-5-4-6-14(9-13)22(23)24)19-16(17-10)21-12(3)7-11(2)20-21/h4-9H,1-3H3,(H,17,18,19)
InChIKeyJDTCFLLVUQICKY-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.24
Rot. Bonds4

About 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine

2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 8668786) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID8668786
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(Nc2cccc([N+](=O)[O-])c2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C16H16N6O2/c1-10-8-15(18-13-5-4-6-14(9-13)22(23)24)19-16(17-10)21-12(3)7-11(2)20-21/h4-9H,1-3H3,(H,17,18,19)
InChIKeyJDTCFLLVUQICKY-UHFFFAOYSA-N
XLogP3.24
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.24
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

(1R)-1-[3-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]ethanol
CID 51474512
2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine
CID 1420710
2,7-dimethyl-N-(3-nitrophenyl)-1,8-naphthyridin-4-amine
CID 19258585
2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline
CID 1249564
N-(2,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine
CID 7424266
[3-(3,5-dimethylpyrazol-1-yl)-5-nitrophenyl]hydrazine
CID 80900658
2-chloro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 46844785
N-(4-chloro-2-fluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine
CID 166626048
2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 16953136
2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-N-(3-methylphenyl)pyrazol-3-amine
CID 71489000
2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde
CID 43122053
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine
CID 133293583

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine (CID 8668786) is 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine is Cc1cc(Nc2cccc([N+](=O)[O-])c2)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is JDTCFLLVUQICKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-10-8-15(18-13-5-4-6-14(9-13)22(23)24)19-16(17-10)21-12(3)7-11(2)20-21/h4-9H,1-3H3,(H,17,18,19).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine?
2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 324.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 8668786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).