2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide

C17H16Cl2N4O3S — CID 136617077

IUPAC2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H16Cl2N4O3S/c1-2-5-20-14(24)7-11-8-15(25)23-17(22-11)27-9-16(26)21-10-3-4-12(18)13(19)6-10/h2-4,6,8H,1,5,7,9H2,(H,20,24)(H,21,26)(H,22,23,25)
InChIKeyMXPDIUPVPPDFJH-UHFFFAOYSA-N
MW427.31 g/mol
LogP2.65
Rot. Bonds8

About 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide

2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide (PubChem CID 136617077) has the molecular formula C17H16Cl2N4O3S and a molecular weight of 427.31 g/mol. Its IUPAC name is 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
PubChem CID136617077
Molecular FormulaC17H16Cl2N4O3S
Molecular Weight427.31 g/mol
Exact Mass426.03
IUPAC Name2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H16Cl2N4O3S/c1-2-5-20-14(24)7-11-8-15(25)23-17(22-11)27-9-16(26)21-10-3-4-12(18)13(19)6-10/h2-4,6,8H,1,5,7,9H2,(H,20,24)(H,21,26)(H,22,23,25)
InChIKeyMXPDIUPVPPDFJH-UHFFFAOYSA-N
XLogP2.65
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136617047
2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136617104
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616946
2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136617091
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide
CID 136617009
N-(3-chloro-4-methylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561618
2-[2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136616805
N-(4-acetamidophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686720
N-(3-chloro-4-methoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686535
N-benzyl-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617151
methyl 4-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136617125
2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 136617204

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide (CID 136617077) is 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide is C=CCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
The InChIKey is MXPDIUPVPPDFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3S/c1-2-5-20-14(24)7-11-8-15(25)23-17(22-11)27-9-16(26)21-10-3-4-12(18)13(19)6-10/h2-4,6,8H,1,5,7,9H2,(H,20,24)(H,21,26)(H,22,23,25).
What are the key properties of 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide has a molecular weight of 427.31 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 136617077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).