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

C19H22N4O5S — CID 136617047

IUPAC2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C19H22N4O5S/c1-4-7-20-16(24)9-13-10-17(25)23-19(22-13)29-11-18(26)21-12-5-6-14(27-2)15(8-12)28-3/h4-6,8,10H,1,7,9,11H2,2-3H3,(H,20,24)(H,21,26)(H,22,23,25)
InChIKeyIIQFBBULOMQGQX-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.36
Rot. Bonds10

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

2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide (PubChem CID 136617047) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
PubChem CID136617047
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C19H22N4O5S/c1-4-7-20-16(24)9-13-10-17(25)23-19(22-13)29-11-18(26)21-12-5-6-14(27-2)15(8-12)28-3/h4-6,8,10H,1,7,9,11H2,2-3H3,(H,20,24)(H,21,26)(H,22,23,25)
InChIKeyIIQFBBULOMQGQX-UHFFFAOYSA-N
XLogP1.36
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780502
2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136617077
2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136617104
N-benzyl-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617151
N-(3-chloro-4-methoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686535
N-(3-bromo-4-methoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135455797
2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136617091
methyl 4-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136617125
2-[2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136616805
2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 136617240
2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)acetamide
CID 136617308
methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596753

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide (CID 136617047) is 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide is C=CCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
The InChIKey is IIQFBBULOMQGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-4-7-20-16(24)9-13-10-17(25)23-19(22-13)29-11-18(26)21-12-5-6-14(27-2)15(8-12)28-3/h4-6,8,10H,1,7,9,11H2,2-3H3,(H,20,24)(H,21,26)(H,22,23,25).
What are the key properties of 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide has a molecular weight of 418.48 g/mol, XLogP of 1.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 136617047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).