ethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate

C18H22N4O3 — CID 135528681

IUPACethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCC2CCNc3nc(N)[nH]c(=O)c32)cc1
InChIInChI=1S/C18H22N4O3/c1-2-25-17(24)13-7-4-11(5-8-13)3-6-12-9-10-20-15-14(12)16(23)22-18(19)21-15/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H4,19,20,21,22,23)
InChIKeyZOTYCBDXSUODOH-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.06
Rot. Bonds5

About ethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate

ethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate (PubChem CID 135528681) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate
PubChem CID135528681
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCC2CCNc3nc(N)[nH]c(=O)c32)cc1
InChIInChI=1S/C18H22N4O3/c1-2-25-17(24)13-7-4-11(5-8-13)3-6-12-9-10-20-15-14(12)16(23)22-18(19)21-15/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H4,19,20,21,22,23)
InChIKeyZOTYCBDXSUODOH-UHFFFAOYSA-N
XLogP2.06
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate 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 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate?
The IUPAC name of ethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate (CID 135528681) is ethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate is CCOC(=O)c1ccc(CCC2CCNc3nc(N)[nH]c(=O)c32)cc1.
What is the InChIKey of ethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate?
The InChIKey is ZOTYCBDXSUODOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-25-17(24)13-7-4-11(5-8-13)3-6-12-9-10-20-15-14(12)16(23)22-18(19)21-15/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H4,19,20,21,22,23).
What are the key properties of ethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate?
ethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-5-yl)ethyl]benzoate is sourced from PubChem (CID 135528681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).