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

C20H26N4O3 — CID 135444644

IUPAC2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
SMILESCC(C)COC(=O)c1ccc(CCC2CNc3nc(N)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C20H26N4O3/c1-12(2)11-27-19(26)15-7-5-13(6-8-15)3-4-14-9-16-17(22-10-14)23-20(21)24-18(16)25/h5-8,12,14H,3-4,9-11H2,1-2H3,(H4,21,22,23,24,25)
InChIKeyVNBLHRQZJRIYGX-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.38
Rot. Bonds6

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

2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate (PubChem CID 135444644) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
PubChem CID135444644
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
SMILESCC(C)COC(=O)c1ccc(CCC2CNc3nc(N)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C20H26N4O3/c1-12(2)11-27-19(26)15-7-5-13(6-8-15)3-4-14-9-16-17(22-10-14)23-20(21)24-18(16)25/h5-8,12,14H,3-4,9-11H2,1-2H3,(H4,21,22,23,24,25)
InChIKeyVNBLHRQZJRIYGX-UHFFFAOYSA-N
XLogP2.38
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
The IUPAC name of 2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate (CID 135444644) is 2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate is CC(C)COC(=O)c1ccc(CCC2CNc3nc(N)[nH]c(=O)c3C2)cc1.
What is the InChIKey of 2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
The InChIKey is VNBLHRQZJRIYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-12(2)11-27-19(26)15-7-5-13(6-8-15)3-4-14-9-16-17(22-10-14)23-20(21)24-18(16)25/h5-8,12,14H,3-4,9-11H2,1-2H3,(H4,21,22,23,24,25).
What are the key properties of 2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate has a molecular weight of 370.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate is sourced from PubChem (CID 135444644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).