tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate

C20H22N4O3 — CID 135577901

IUPACtert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3c2)cc1
InChIInChI=1S/C20H22N4O3/c1-20(2,3)27-18(26)14-8-6-12(7-9-14)4-5-13-10-15-16(22-11-13)23-19(21)24-17(15)25/h6-11H,4-5H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyNJORDERBFZSMGI-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.64
Rot. Bonds4

About tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate

tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate (PubChem CID 135577901) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
PubChem CID135577901
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Nametert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3c2)cc1
InChIInChI=1S/C20H22N4O3/c1-20(2,3)27-18(26)14-8-6-12(7-9-14)4-5-13-10-15-16(22-11-13)23-19(21)24-17(15)25/h6-11H,4-5H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyNJORDERBFZSMGI-UHFFFAOYSA-N
XLogP2.64
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-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 tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
The IUPAC name of tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate (CID 135577901) is tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate is CC(C)(C)OC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3c2)cc1.
What is the InChIKey of tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
The InChIKey is NJORDERBFZSMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-20(2,3)27-18(26)14-8-6-12(7-9-14)4-5-13-10-15-16(22-11-13)23-19(21)24-17(15)25/h6-11H,4-5H2,1-3H3,(H3,21,22,23,24,25).
What are the key properties of tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate has a molecular weight of 366.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate is sourced from PubChem (CID 135577901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).