4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine

C20H22N6O2 — CID 133300618

IUPAC4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine
SMILESCc1cc(N2CCC(c3cnn(C)c3)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H22N6O2/c1-14-10-19(23-20(22-14)16-4-3-5-18(11-16)26(27)28)25-8-6-15(7-9-25)17-12-21-24(2)13-17/h3-5,10-13,15H,6-9H2,1-2H3
InChIKeyXHQLSCFOCCEPOD-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.48
Rot. Bonds4

About 4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine

4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine (PubChem CID 133300618) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine.

Molecular Properties

Compound Name4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine
PubChem CID133300618
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine
SMILESCc1cc(N2CCC(c3cnn(C)c3)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H22N6O2/c1-14-10-19(23-20(22-14)16-4-3-5-18(11-16)26(27)28)25-8-6-15(7-9-25)17-12-21-24(2)13-17/h3-5,10-13,15H,6-9H2,1-2H3
InChIKeyXHQLSCFOCCEPOD-UHFFFAOYSA-N
XLogP3.48
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
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 4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine?
The IUPAC name of 4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine (CID 133300618) is 4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine.
What is the SMILES notation for 4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine?
The canonical SMILES for 4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine is Cc1cc(N2CCC(c3cnn(C)c3)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine?
The InChIKey is XHQLSCFOCCEPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-14-10-19(23-20(22-14)16-4-3-5-18(11-16)26(27)28)25-8-6-15(7-9-25)17-12-21-24(2)13-17/h3-5,10-13,15H,6-9H2,1-2H3.
What are the key properties of 4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine?
4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine has a molecular weight of 378.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine is sourced from PubChem (CID 133300618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).