N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

C18H23N3O3S — CID 136705749

IUPACN-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)c1cc(=O)[nH]c(CSC)n1
InChIInChI=1S/C18H23N3O3S/c1-5-24-15-7-6-11(2)8-13(15)12(3)19-18(23)14-9-17(22)21-16(20-14)10-25-4/h6-9,12H,5,10H2,1-4H3,(H,19,23)(H,20,21,22)
InChIKeyOJXDRQXBTYUYEZ-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.83
Rot. Bonds7

About N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136705749) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136705749
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)c1cc(=O)[nH]c(CSC)n1
InChIInChI=1S/C18H23N3O3S/c1-5-24-15-7-6-11(2)8-13(15)12(3)19-18(23)14-9-17(22)21-16(20-14)10-25-4/h6-9,12H,5,10H2,1-4H3,(H,19,23)(H,20,21,22)
InChIKeyOJXDRQXBTYUYEZ-UHFFFAOYSA-N
XLogP2.83
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705769
4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid
CID 136834770
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-(2-ethoxy-5-methylphenyl)ethyl]benzamide
CID 108796521
2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide
CID 136834654
4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 42219989
N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-(1-hydroxy-2-methylpropan-2-yl)oxamide
CID 108510678
N-cyclododecyl-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705774
N-(2-chloro-4,6-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705890
N'-[1-(2-ethoxy-5-methylphenyl)ethyl]-N-pyrimidin-2-yloxamide
CID 108510519
N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834716
2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide
CID 136834600
1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 108867649

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136705749) is N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is CCOc1ccc(C)cc1C(C)NC(=O)c1cc(=O)[nH]c(CSC)n1.
What is the InChIKey of N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is OJXDRQXBTYUYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-5-24-15-7-6-11(2)8-13(15)12(3)19-18(23)14-9-17(22)21-16(20-14)10-25-4/h6-9,12H,5,10H2,1-4H3,(H,19,23)(H,20,21,22).
What are the key properties of N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136705749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).