2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione

C14H10N2O4 — CID 162769990

IUPAC2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione
SMILESO=c1ccn2c(=O)cc(-c3ccc(O)c(O)c3)[nH]c2c1
InChIInChI=1S/C14H10N2O4/c17-9-3-4-16-13(6-9)15-10(7-14(16)20)8-1-2-11(18)12(19)5-8/h1-7,15,18-19H
InChIKeyYSRYWTXLXJAJQW-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.07
Rot. Bonds1

About 2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione

2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione (PubChem CID 162769990) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione
PubChem CID162769990
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione
SMILESO=c1ccn2c(=O)cc(-c3ccc(O)c(O)c3)[nH]c2c1
InChIInChI=1S/C14H10N2O4/c17-9-3-4-16-13(6-9)15-10(7-14(16)20)8-1-2-11(18)12(19)5-8/h1-7,15,18-19H
InChIKeyYSRYWTXLXJAJQW-UHFFFAOYSA-N
XLogP1.07
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-6-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
CID 23625672
6-hydroxy-2-(4-hydroxyphenyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 23625831
2-(3,4-dihydroxybenzyl)-6-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
CID 23625675
1,3-Bis[(3,4-dihydroxyphenyl)methyl]urea
CID 66614334
(E)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 68378816
5-Bromo-1-[(3,4,5-trihydroxyphenyl)methyl]pyrimidine-2,4-dione
CID 88925174
(E)-N-[(3,4-dihydroxyphenyl)methyl]-3-(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)prop-2-enamide
CID 89527915
6-Amino-1-[(3,4-dihydroxyphenyl)methyl]-5-[(3,4-dihydroxyphenyl)methylamino]-3-methylpyrimidine-2,4-dione
CID 89535869
(E)-N-[(3,4-dihydroxyphenyl)methyl]-4-oxopent-2-enamide
CID 90048278
6-(3,4-dihydroxyphenyl)-3-methyl-1H-pyridin-2-one
CID 118316408
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 123218685
N-[(3,4-dihydroxyphenyl)methyl]-3-(5-methyl-2,4-dioxo-1H-pyrimidin-6-yl)prop-2-enamide
CID 123327774

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione (CID 162769990) is 2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione is O=c1ccn2c(=O)cc(-c3ccc(O)c(O)c3)[nH]c2c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione?
The InChIKey is YSRYWTXLXJAJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c17-9-3-4-16-13(6-9)15-10(7-14(16)20)8-1-2-11(18)12(19)5-8/h1-7,15,18-19H.
What are the key properties of 2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione?
2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione has a molecular weight of 270.24 g/mol, XLogP of 1.07, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-1H-pyrido[1,2-a]pyrimidine-4,8-dione is sourced from PubChem (CID 162769990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).