N-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide

C17H21N3OS — CID 20913847

IUPACN-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide
SMILESCCCc1nc(SC)ncc1C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C17H21N3OS/c1-4-5-15-14(11-19-17(20-15)22-3)16(21)18-10-13-8-6-12(2)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,18,21)
InChIKeyUUQHDYQCFHZUEX-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.39
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide

N-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide (PubChem CID 20913847) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide
PubChem CID20913847
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC NameN-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide
SMILESCCCc1nc(SC)ncc1C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C17H21N3OS/c1-4-5-15-14(11-19-17(20-15)22-3)16(21)18-10-13-8-6-12(2)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,18,21)
InChIKeyUUQHDYQCFHZUEX-UHFFFAOYSA-N
XLogP3.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide
CID 46276390
N-(2-chlorophenyl)-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide
CID 20913823
4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide
CID 20913598
N-[(4-methylphenyl)methyl]-2-[4-[(4-methylphenyl)methylcarbamoyl]-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide
CID 10984079
N-(3,5-dimethoxyphenyl)-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide
CID 20913835
4-methyl-N-[(4-methylphenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 66505324
2,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrimidine-5-carboxamide
CID 53080175
2-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-5-carboxamide
CID 110702169
5-chloro-N-[(2,4-dimethylphenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46590925
N-[(4-chlorophenyl)methyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 53007174
3-chloro-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
CID 66462440
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 84576958

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide (CID 20913847) is N-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide is CCCc1nc(SC)ncc1C(=O)NCc1ccc(C)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide?
The InChIKey is UUQHDYQCFHZUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-4-5-15-14(11-19-17(20-15)22-3)16(21)18-10-13-8-6-12(2)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,18,21).
What are the key properties of N-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide?
N-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide is sourced from PubChem (CID 20913847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).