5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide

C19H28N6O — CID 110117354

IUPAC5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide
SMILESCc1ncc(CNC(=O)c2cc(C(C)(C)C)[nH]n2)c(C2CCCN2C)n1
InChIInChI=1S/C19H28N6O/c1-12-20-10-13(17(22-12)15-7-6-8-25(15)5)11-21-18(26)14-9-16(24-23-14)19(2,3)4/h9-10,15H,6-8,11H2,1-5H3,(H,21,26)(H,23,24)
InChIKeyCAEUWTYPEVODRK-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.50
Rot. Bonds4

About 5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide (PubChem CID 110117354) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide
PubChem CID110117354
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide
SMILESCc1ncc(CNC(=O)c2cc(C(C)(C)C)[nH]n2)c(C2CCCN2C)n1
InChIInChI=1S/C19H28N6O/c1-12-20-10-13(17(22-12)15-7-6-8-25(15)5)11-21-18(26)14-9-16(24-23-14)19(2,3)4/h9-10,15H,6-8,11H2,1-5H3,(H,21,26)(H,23,24)
InChIKeyCAEUWTYPEVODRK-UHFFFAOYSA-N
XLogP2.50
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide (CID 110117354) is 5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide is Cc1ncc(CNC(=O)c2cc(C(C)(C)C)[nH]n2)c(C2CCCN2C)n1.
What is the InChIKey of 5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is CAEUWTYPEVODRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-12-20-10-13(17(22-12)15-7-6-8-25(15)5)11-21-18(26)14-9-16(24-23-14)19(2,3)4/h9-10,15H,6-8,11H2,1-5H3,(H,21,26)(H,23,24).
What are the key properties of 5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 110117354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).