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

C18H20N6O2 — CID 166630266

IUPAC2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
SMILESCc1cc(NCCc2ccc([N+](=O)[O-])cc2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C18H20N6O2/c1-12-11-17(21-18(20-12)23-14(3)10-13(2)22-23)19-9-8-15-4-6-16(7-5-15)24(25)26/h4-7,10-11H,8-9H2,1-3H3,(H,19,20,21)
InChIKeyWEOHZKHGAWZHDV-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.15
Rot. Bonds6

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

2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine (PubChem CID 166630266) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
PubChem CID166630266
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
SMILESCc1cc(NCCc2ccc([N+](=O)[O-])cc2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C18H20N6O2/c1-12-11-17(21-18(20-12)23-14(3)10-13(2)22-23)19-9-8-15-4-6-16(7-5-15)24(25)26/h4-7,10-11H,8-9H2,1-3H3,(H,19,20,21)
InChIKeyWEOHZKHGAWZHDV-UHFFFAOYSA-N
XLogP3.15
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.15
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'}

Analyze 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine (CID 166630266) is 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine is Cc1cc(NCCc2ccc([N+](=O)[O-])cc2)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The InChIKey is WEOHZKHGAWZHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-12-11-17(21-18(20-12)23-14(3)10-13(2)22-23)19-9-8-15-4-6-16(7-5-15)24(25)26/h4-7,10-11H,8-9H2,1-3H3,(H,19,20,21).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine has a molecular weight of 352.40 g/mol, XLogP of 3.15, 6 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-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 166630266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).