2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H19FN4O2 — CID 135865735

IUPAC2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2cccc(F)c2O)C3)cc1
InChIInChI=1S/C20H19FN4O2/c21-16-3-1-2-13(18(16)26)10-25-9-8-15-17(11-25)23-19(24-20(15)27)12-4-6-14(22)7-5-12/h1-7,26H,8-11,22H2,(H,23,24,27)
InChIKeyMOEBGNSURCSAJL-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.42
Rot. Bonds3

About 2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865735) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865735
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2cccc(F)c2O)C3)cc1
InChIInChI=1S/C20H19FN4O2/c21-16-3-1-2-13(18(16)26)10-25-9-8-15-17(11-25)23-19(24-20(15)27)12-4-6-14(22)7-5-12/h1-7,26H,8-11,22H2,(H,23,24,27)
InChIKeyMOEBGNSURCSAJL-UHFFFAOYSA-N
XLogP2.42
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865735) is 2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2cccc(F)c2O)C3)cc1.
What is the InChIKey of 2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MOEBGNSURCSAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c21-16-3-1-2-13(18(16)26)10-25-9-8-15-17(11-25)23-19(24-20(15)27)12-4-6-14(22)7-5-12/h1-7,26H,8-11,22H2,(H,23,24,27).
What are the key properties of 2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 366.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).