methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate

C18H22N4O6S — CID 135440929

IUPACmethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
SMILESCCC(Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1)C(=O)OC
InChIInChI=1S/C18H22N4O6S/c1-5-12(17(25)28-4)29-18-21-14(19)13(16(24)22-18)20-15(23)9-6-7-10(26-2)11(8-9)27-3/h6-8,12H,5H2,1-4H3,(H,20,23)(H3,19,21,22,24)
InChIKeyGKNDDJPZISLOLD-UHFFFAOYSA-N
MW422.46 g/mol
LogP1.67
Rot. Bonds8

About methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate

methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate (PubChem CID 135440929) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
PubChem CID135440929
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Namemethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
SMILESCCC(Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1)C(=O)OC
InChIInChI=1S/C18H22N4O6S/c1-5-12(17(25)28-4)29-18-21-14(19)13(16(24)22-18)20-15(23)9-6-7-10(26-2)11(8-9)27-3/h6-8,12H,5H2,1-4H3,(H,20,23)(H3,19,21,22,24)
InChIKeyGKNDDJPZISLOLD-UHFFFAOYSA-N
XLogP1.67
TPSA145.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate with MolForge

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Related Compounds

ethyl (2Z)-2-[(3,4-dimethoxybenzoyl)imino]-3,4-dimethyl-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 3240209
N-(4-amino-2-((2-(2-ethylpiperidin-1-yl)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-3,4-dimethoxybenzamide
CID 135449173
N-(4-amino-6-oxo-2-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-1,6-dihydropyrimidin-5-yl)-3,4-dimethoxybenzamide
CID 135527359
N-(4-amino-2-((2-methoxyethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methoxybenzamide
CID 135541108
2-((4-Amino-5-(4-ethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)hexanoic acid
CID 135541129
2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid
CID 135541131
Ethyl 2-((4-amino-5-(3,4-dimethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)butanoate
CID 135432661
Methyl 2-((4-amino-5-(3,4-dimethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetate
CID 135443825
Ethyl 2-((4-amino-5-(3,4-dimethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)propanoate
CID 135492667
N-(4-amino-6-oxo-2-((2-oxo-2-phenylethyl)thio)-1,6-dihydropyrimidin-5-yl)-4-methoxybenzamide
CID 135700807
N-(4-amino-2-((2-(4-methylpiperidin-1-yl)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-3,4-dimethoxybenzamide
CID 135449143
N-(2-((2-((4-acetamidophenyl)amino)-2-oxoethyl)thio)-4-amino-6-oxo-1,6-dihydropyrimidin-5-yl)-3,4-dimethoxybenzamide
CID 135900540

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
The IUPAC name of methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate (CID 135440929) is methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
The canonical SMILES for methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate is CCC(Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1)C(=O)OC.
What is the InChIKey of methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
The InChIKey is GKNDDJPZISLOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S/c1-5-12(17(25)28-4)29-18-21-14(19)13(16(24)22-18)20-15(23)9-6-7-10(26-2)11(8-9)27-3/h6-8,12H,5H2,1-4H3,(H,20,23)(H3,19,21,22,24).
What are the key properties of methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate has a molecular weight of 422.46 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 135440929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).