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

C16H18N4O2 — CID 86695814

IUPACethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CCc3nc(N)ncc3C2)c1
InChIInChI=1S/C16H18N4O2/c1-2-22-15(21)11-4-3-5-13(8-11)20-7-6-14-12(10-20)9-18-16(17)19-14/h3-5,8-9H,2,6-7,10H2,1H3,(H2,17,18,19)
InChIKeyVTYMPUPCZULQJQ-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.80
Rot. Bonds3

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

ethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate (PubChem CID 86695814) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is ethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
PubChem CID86695814
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Nameethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CCc3nc(N)ncc3C2)c1
InChIInChI=1S/C16H18N4O2/c1-2-22-15(21)11-4-3-5-13(8-11)20-7-6-14-12(10-20)9-18-16(17)19-14/h3-5,8-9H,2,6-7,10H2,1H3,(H2,17,18,19)
InChIKeyVTYMPUPCZULQJQ-UHFFFAOYSA-N
XLogP1.80
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
The IUPAC name of ethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate (CID 86695814) is ethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate.
What is the SMILES notation for ethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
The canonical SMILES for ethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate is CCOC(=O)c1cccc(N2CCc3nc(N)ncc3C2)c1.
What is the InChIKey of ethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
The InChIKey is VTYMPUPCZULQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-2-22-15(21)11-4-3-5-13(8-11)20-7-6-14-12(10-20)9-18-16(17)19-14/h3-5,8-9H,2,6-7,10H2,1H3,(H2,17,18,19).
What are the key properties of ethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
ethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate has a molecular weight of 298.35 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate is sourced from PubChem (CID 86695814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).