2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C18H17N5O4 — CID 135920282

IUPAC2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cncnc2)nc2c1CCN(Cc1ccc(O)c(O)c1O)C2
InChIInChI=1S/C18H17N5O4/c24-14-2-1-10(15(25)16(14)26)7-23-4-3-12-13(8-23)21-17(22-18(12)27)11-5-19-9-20-6-11/h1-2,5-6,9,24-26H,3-4,7-8H2,(H,21,22,27)
InChIKeyPAGMUEWJPJVKSQ-UHFFFAOYSA-N
MW367.37 g/mol
LogP0.90
Rot. Bonds3

About 2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135920282) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135920282
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cncnc2)nc2c1CCN(Cc1ccc(O)c(O)c1O)C2
InChIInChI=1S/C18H17N5O4/c24-14-2-1-10(15(25)16(14)26)7-23-4-3-12-13(8-23)21-17(22-18(12)27)11-5-19-9-20-6-11/h1-2,5-6,9,24-26H,3-4,7-8H2,(H,21,22,27)
InChIKeyPAGMUEWJPJVKSQ-UHFFFAOYSA-N
XLogP0.90
TPSA135.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2,3-dihydroxyphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916679
7-[(2-ethylphenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864436
7-[(2,6-dichlorophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863956
7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866056
7-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864596
7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865956
7-[(2-chloro-5-nitrophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864256
7-[(2-chloro-3-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864189
7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681202
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865745
2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863532
7-[(2-chloro-4-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864248

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135920282) is 2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2cncnc2)nc2c1CCN(Cc1ccc(O)c(O)c1O)C2.
What is the InChIKey of 2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PAGMUEWJPJVKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c24-14-2-1-10(15(25)16(14)26)7-23-4-3-12-13(8-23)21-17(22-18(12)27)11-5-19-9-20-6-11/h1-2,5-6,9,24-26H,3-4,7-8H2,(H,21,22,27).
What are the key properties of 2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 367.37 g/mol, XLogP of 0.90, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135920282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).