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

C18H19ClN4O3S — CID 136617009

IUPAC2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide
SMILESCc1ccc(NC(=O)CSc2nc(CC(=O)NC3CC3)cc(=O)[nH]2)cc1Cl
InChIInChI=1S/C18H19ClN4O3S/c1-10-2-3-12(6-14(10)19)21-17(26)9-27-18-22-13(8-16(25)23-18)7-15(24)20-11-4-5-11/h2-3,6,8,11H,4-5,7,9H2,1H3,(H,20,24)(H,21,26)(H,22,23,25)
InChIKeyYHASWWXFKYEKCK-UHFFFAOYSA-N
MW406.90 g/mol
LogP2.28
Rot. Bonds7

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

2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide (PubChem CID 136617009) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide
PubChem CID136617009
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Name2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide
SMILESCc1ccc(NC(=O)CSc2nc(CC(=O)NC3CC3)cc(=O)[nH]2)cc1Cl
InChIInChI=1S/C18H19ClN4O3S/c1-10-2-3-12(6-14(10)19)21-17(26)9-27-18-22-13(8-16(25)23-18)7-15(24)20-11-4-5-11/h2-3,6,8,11H,4-5,7,9H2,1H3,(H,20,24)(H,21,26)(H,22,23,25)
InChIKeyYHASWWXFKYEKCK-UHFFFAOYSA-N
XLogP2.28
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 52.28
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-cyclopropylacetamide with MolForge

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Related Compounds

2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616946
N-(3-chloro-4-methylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561618
N-cyclopropyl-2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617005
N-cyclopropyl-2-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617002
N-cyclopropyl-2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617029
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-cyclopropyl-2-[6-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetamide
CID 136616987
N-(3-chloro-4-methoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686535
N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136684599
methyl 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780502

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-cyclopropylacetamide?
The IUPAC name of 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide (CID 136617009) is 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide is Cc1ccc(NC(=O)CSc2nc(CC(=O)NC3CC3)cc(=O)[nH]2)cc1Cl.
What is the InChIKey of 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide?
The InChIKey is YHASWWXFKYEKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-10-2-3-12(6-14(10)19)21-17(26)9-27-18-22-13(8-16(25)23-18)7-15(24)20-11-4-5-11/h2-3,6,8,11H,4-5,7,9H2,1H3,(H,20,24)(H,21,26)(H,22,23,25).
What are the key properties of 2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide?
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide has a molecular weight of 406.90 g/mol, XLogP of 2.28, 7 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-cyclopropylacetamide is sourced from PubChem (CID 136617009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).