N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

C17H21N3O2S — CID 136705753

IUPACN-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(=O)[nH]c(CSC)n1
InChIInChI=1S/C17H21N3O2S/c1-4-11-7-6-8-12(5-2)16(11)20-17(22)13-9-15(21)19-14(18-13)10-23-3/h6-9H,4-5,10H2,1-3H3,(H,20,22)(H,18,19,21)
InChIKeyPXISARIXIRGNHX-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.01
Rot. Bonds6

About N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136705753) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136705753
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(=O)[nH]c(CSC)n1
InChIInChI=1S/C17H21N3O2S/c1-4-11-7-6-8-12(5-2)16(11)20-17(22)13-9-15(21)19-14(18-13)10-23-3/h6-9H,4-5,10H2,1-3H3,(H,20,22)(H,18,19,21)
InChIKeyPXISARIXIRGNHX-UHFFFAOYSA-N
XLogP3.01
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide
CID 136834654
N-(5-hydroxynaphthalen-1-yl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705736
N-(2-chloro-4,6-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705890
N-(2,4-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705769
N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834611
2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide
CID 136834600
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705823
butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate
CID 136705766
N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834716
N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136782638
N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834729
N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705761

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136705753) is N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is CCc1cccc(CC)c1NC(=O)c1cc(=O)[nH]c(CSC)n1.
What is the InChIKey of N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is PXISARIXIRGNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-4-11-7-6-8-12(5-2)16(11)20-17(22)13-9-15(21)19-14(18-13)10-23-3/h6-9H,4-5,10H2,1-3H3,(H,20,22)(H,18,19,21).
What are the key properties of N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136705753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).