N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide

C20H24N6O2 — CID 70723183

IUPACN-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(-c2ncc(C(=O)NC(CC(C)C)c3ncnn3C)c(=O)[nH]2)cc1
InChIInChI=1S/C20H24N6O2/c1-12(2)9-16(18-22-11-23-26(18)4)24-19(27)15-10-21-17(25-20(15)28)14-7-5-13(3)6-8-14/h5-8,10-12,16H,9H2,1-4H3,(H,24,27)(H,21,25,28)
InChIKeyMZBLAQVJHQNMFB-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.39
Rot. Bonds6

About N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide

N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 70723183) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID70723183
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC NameN-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(-c2ncc(C(=O)NC(CC(C)C)c3ncnn3C)c(=O)[nH]2)cc1
InChIInChI=1S/C20H24N6O2/c1-12(2)9-16(18-22-11-23-26(18)4)24-19(27)15-10-21-17(25-20(15)28)14-7-5-13(3)6-8-14/h5-8,10-12,16H,9H2,1-4H3,(H,24,27)(H,21,25,28)
InChIKeyMZBLAQVJHQNMFB-UHFFFAOYSA-N
XLogP2.39
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide (CID 70723183) is N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide is Cc1ccc(-c2ncc(C(=O)NC(CC(C)C)c3ncnn3C)c(=O)[nH]2)cc1.
What is the InChIKey of N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is MZBLAQVJHQNMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-12(2)9-16(18-22-11-23-26(18)4)24-19(27)15-10-21-17(25-20(15)28)14-7-5-13(3)6-8-14/h5-8,10-12,16H,9H2,1-4H3,(H,24,27)(H,21,25,28).
What are the key properties of N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70723183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).