2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide

C16H17ClN4O3S — CID 136616946

IUPAC2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
SMILESCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C16H17ClN4O3S/c1-9-3-4-10(5-12(9)17)19-15(24)8-25-16-20-11(6-13(22)18-2)7-14(23)21-16/h3-5,7H,6,8H2,1-2H3,(H,18,22)(H,19,24)(H,20,21,23)
InChIKeyBARAPKONRFHFOL-UHFFFAOYSA-N
MW380.86 g/mol
LogP1.75
Rot. Bonds6

About 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide

2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide (PubChem CID 136616946) has the molecular formula C16H17ClN4O3S and a molecular weight of 380.86 g/mol. Its IUPAC name is 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
PubChem CID136616946
Molecular FormulaC16H17ClN4O3S
Molecular Weight380.86 g/mol
Exact Mass380.07
IUPAC Name2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
SMILESCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C16H17ClN4O3S/c1-9-3-4-10(5-12(9)17)19-15(24)8-25-16-20-11(6-13(22)18-2)7-14(23)21-16/h3-5,7H,6,8H2,1-2H3,(H,18,22)(H,19,24)(H,20,21,23)
InChIKeyBARAPKONRFHFOL-UHFFFAOYSA-N
XLogP1.75
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561618
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide
CID 136617009
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 135952655
2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136617077
N-(3-chloro-4-methylphenyl)-2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561880
N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136684599
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135717670
N-(3-chloro-4-methoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686535
2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616962
methyl 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780502
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
N-cyclopropyl-2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617029

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide (CID 136616946) is 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide is CNC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide?
The InChIKey is BARAPKONRFHFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S/c1-9-3-4-10(5-12(9)17)19-15(24)8-25-16-20-11(6-13(22)18-2)7-14(23)21-16/h3-5,7H,6,8H2,1-2H3,(H,18,22)(H,19,24)(H,20,21,23).
What are the key properties of 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide?
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide has a molecular weight of 380.86 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 136616946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).