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

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Related Compounds

4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45489049
2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 45489169
5-Pyrimidinecarboxamide, 2-amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-
CID 3042986
3-{2-[2-(propylthio)pyrimidin-5-yl]-1H-imidazol-1-yl}propanamide
CID 56861221
N,N-dimethyl-2-[2-(1-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-4-piperidinyl)-1H-imidazol-1-yl]ethanamine
CID 72870522
5-{[3-(dimethylamino)-1-pyrrolidinyl]carbonyl}-N-ethyl-2-pyrimidinamine
CID 72888290
N-[3-(1H-imidazol-1-yl)propyl]-2-isopropylpyrimidine-5-carboxamide
CID 74236438
N-isopropyl-5-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]carbonyl}pyrimidin-2-amine
CID 74240734
N-(1-{[2-(methylthio)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)acetamide
CID 77096878
N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 91775629
N-(1-methylpyrrolidin-3-yl)-2-(methylthio)pyrimidine-5-carboxamide
CID 91779180
N-[3-(1H-imidazol-1-yl)propyl]-2-methoxypyrimidine-5-carboxamide
CID 119059606

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).