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

C16H18N4O6S — CID 135443825

IUPACmethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1
InChIInChI=1S/C16H18N4O6S/c1-24-9-5-4-8(6-10(9)25-2)14(22)18-12-13(17)19-16(20-15(12)23)27-7-11(21)26-3/h4-6H,7H2,1-3H3,(H,18,22)(H3,17,19,20,23)
InChIKeyHSKWKLMICDTWKS-UHFFFAOYSA-N
MW394.41 g/mol
LogP0.89
Rot. Bonds7

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

methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 135443825) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
PubChem CID135443825
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Namemethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1
InChIInChI=1S/C16H18N4O6S/c1-24-9-5-4-8(6-10(9)25-2)14(22)18-12-13(17)19-16(20-15(12)23)27-7-11(21)26-3/h4-6H,7H2,1-3H3,(H,18,22)(H3,17,19,20,23)
InChIKeyHSKWKLMICDTWKS-UHFFFAOYSA-N
XLogP0.89
TPSA145.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]acetate?
The IUPAC name of methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (CID 135443825) is methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1.
What is the InChIKey of methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is HSKWKLMICDTWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-24-9-5-4-8(6-10(9)25-2)14(22)18-12-13(17)19-16(20-15(12)23)27-7-11(21)26-3/h4-6H,7H2,1-3H3,(H,18,22)(H3,17,19,20,23).
What are the key properties of methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
methyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 394.41 g/mol, XLogP of 0.89, 7 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]acetate is sourced from PubChem (CID 135443825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).