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

C18H22N4O6S — CID 135492667

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

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

ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate (PubChem CID 135492667) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
PubChem CID135492667
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Nameethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1
InChIInChI=1S/C18H22N4O6S/c1-5-28-17(25)9(2)29-18-21-14(19)13(16(24)22-18)20-15(23)10-6-7-11(26-3)12(8-10)27-4/h6-9H,5H2,1-4H3,(H,20,23)(H3,19,21,22,24)
InChIKeyQPCKOZBLZNBWDK-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 ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate (CID 135492667) is ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The InChIKey is QPCKOZBLZNBWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S/c1-5-28-17(25)9(2)29-18-21-14(19)13(16(24)22-18)20-15(23)10-6-7-11(26-3)12(8-10)27-4/h6-9H,5H2,1-4H3,(H,20,23)(H3,19,21,22,24).
What are the key properties of ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate 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 ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 135492667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).