N-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide

C13H17N5OS — CID 91771371

IUPACN-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCCC(Cn1ccnc1)NC(=O)c1cnc(SC)nc1
InChIInChI=1S/C13H17N5OS/c1-3-11(8-18-5-4-14-9-18)17-12(19)10-6-15-13(20-2)16-7-10/h4-7,9,11H,3,8H2,1-2H3,(H,17,19)
InChIKeyUXXWDBZIXCCHJQ-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.60
Rot. Bonds6

About N-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide

N-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 91771371) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID91771371
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC NameN-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCCC(Cn1ccnc1)NC(=O)c1cnc(SC)nc1
InChIInChI=1S/C13H17N5OS/c1-3-11(8-18-5-4-14-9-18)17-12(19)10-6-15-13(20-2)16-7-10/h4-7,9,11H,3,8H2,1-2H3,(H,17,19)
InChIKeyUXXWDBZIXCCHJQ-UHFFFAOYSA-N
XLogP1.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-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 N-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide (CID 91771371) is N-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide is CCC(Cn1ccnc1)NC(=O)c1cnc(SC)nc1.
What is the InChIKey of N-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is UXXWDBZIXCCHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-3-11(8-18-5-4-14-9-18)17-12(19)10-6-15-13(20-2)16-7-10/h4-7,9,11H,3,8H2,1-2H3,(H,17,19).
What are the key properties of N-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide?
N-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 291.38 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-imidazol-1-ylbutan-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 91771371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).