2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide

C17H23N3OS — CID 46964063

IUPAC2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)C(NC(=O)c1cnc(C(C)(C)C)nc1)c1cccs1
InChIInChI=1S/C17H23N3OS/c1-11(2)14(13-7-6-8-22-13)20-15(21)12-9-18-16(19-10-12)17(3,4)5/h6-11,14H,1-5H3,(H,20,21)
InChIKeyHZTAIRYRTOXCGB-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.96
Rot. Bonds4

About 2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide

2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide (PubChem CID 46964063) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide
PubChem CID46964063
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)C(NC(=O)c1cnc(C(C)(C)C)nc1)c1cccs1
InChIInChI=1S/C17H23N3OS/c1-11(2)14(13-7-6-8-22-13)20-15(21)12-9-18-16(19-10-12)17(3,4)5/h6-11,14H,1-5H3,(H,20,21)
InChIKeyHZTAIRYRTOXCGB-UHFFFAOYSA-N
XLogP3.96
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfanyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]pyrimidine-5-carboxamide
CID 51498500
4-fluoro-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide
CID 9051637
1,3-bis(2-methyl-1-thiophen-2-ylpropyl)urea
CID 47023834
3-methyl-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]benzamide
CID 9051719
3-bromo-5-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)benzamide
CID 104852226
3,4,5-triethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)benzamide
CID 55397848
2,5-dichloro-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-4-carboxamide
CID 114917789
N-(2-methyl-1-thiophen-2-ylpropyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 46613254
2-methyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3H-benzimidazole-5-carboxamide
CID 51495335
6-bromo-N-(1-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 66462490
6-chloro-N-(1-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 42907558
N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 46691946

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide (CID 46964063) is 2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide is CC(C)C(NC(=O)c1cnc(C(C)(C)C)nc1)c1cccs1.
What is the InChIKey of 2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide?
The InChIKey is HZTAIRYRTOXCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-11(2)14(13-7-6-8-22-13)20-15(21)12-9-18-16(19-10-12)17(3,4)5/h6-11,14H,1-5H3,(H,20,21).
What are the key properties of 2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide?
2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 46964063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).