methyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate

C17H18N4O4 — CID 135507444

IUPACmethyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCC2Cc3c(nc(N)[nH]c3=O)NC2=O)cc1
InChIInChI=1S/C17H18N4O4/c1-25-16(24)10-5-2-9(3-6-10)4-7-11-8-12-13(19-14(11)22)20-17(18)21-15(12)23/h2-3,5-6,11H,4,7-8H2,1H3,(H4,18,19,20,21,22,23)
InChIKeyPYWXUARJBAIWJX-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.88
Rot. Bonds4

About methyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate

methyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate (PubChem CID 135507444) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is methyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
PubChem CID135507444
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Namemethyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCC2Cc3c(nc(N)[nH]c3=O)NC2=O)cc1
InChIInChI=1S/C17H18N4O4/c1-25-16(24)10-5-2-9(3-6-10)4-7-11-8-12-13(19-14(11)22)20-17(18)21-15(12)23/h2-3,5-6,11H,4,7-8H2,1H3,(H4,18,19,20,21,22,23)
InChIKeyPYWXUARJBAIWJX-UHFFFAOYSA-N
XLogP0.88
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate (CID 135507444) is methyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate is COC(=O)c1ccc(CCC2Cc3c(nc(N)[nH]c3=O)NC2=O)cc1.
What is the InChIKey of methyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
The InChIKey is PYWXUARJBAIWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-25-16(24)10-5-2-9(3-6-10)4-7-11-8-12-13(19-14(11)22)20-17(18)21-15(12)23/h2-3,5-6,11H,4,7-8H2,1H3,(H4,18,19,20,21,22,23).
What are the key properties of methyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
methyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate has a molecular weight of 342.36 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate is sourced from PubChem (CID 135507444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).