4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide

C21H26N6O — CID 175710527

IUPAC4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
SMILESCCC(C)c1c(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn(C)c1C(N)=O
InChIInChI=1S/C21H26N6O/c1-6-14(4)17-18(26-27(5)19(17)20(22)28)16-7-8-23-21(25-16)24-15-10-12(2)9-13(3)11-15/h7-11,14H,6H2,1-5H3,(H2,22,28)(H,23,24,25)
InChIKeyKQNITSGMBVYDBR-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.85
Rot. Bonds6

About 4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide

4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 175710527) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
PubChem CID175710527
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
SMILESCCC(C)c1c(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn(C)c1C(N)=O
InChIInChI=1S/C21H26N6O/c1-6-14(4)17-18(26-27(5)19(17)20(22)28)16-7-8-23-21(25-16)24-15-10-12(2)9-13(3)11-15/h7-11,14H,6H2,1-5H3,(H2,22,28)(H,23,24,25)
InChIKeyKQNITSGMBVYDBR-UHFFFAOYSA-N
XLogP3.85
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide 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 4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide (CID 175710527) is 4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide is CCC(C)c1c(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn(C)c1C(N)=O.
What is the InChIKey of 4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is KQNITSGMBVYDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-6-14(4)17-18(26-27(5)19(17)20(22)28)16-7-8-23-21(25-16)24-15-10-12(2)9-13(3)11-15/h7-11,14H,6H2,1-5H3,(H2,22,28)(H,23,24,25).
What are the key properties of 4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 175710527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).