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

C23H19FN4O3 — CID 135862225

IUPAC2-(4-aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2coc4ccc(F)cc4c2=O)CC3)cc1
InChIInChI=1S/C23H19FN4O3/c24-15-3-6-20-17(9-15)21(29)14(12-31-20)10-28-8-7-19-18(11-28)23(30)27-22(26-19)13-1-4-16(25)5-2-13/h1-6,9,12H,7-8,10-11,25H2,(H,26,27,30)
InChIKeyHURGMMQVQAYUHL-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.82
Rot. Bonds3

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

2-(4-aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862225) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862225
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name2-(4-aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2coc4ccc(F)cc4c2=O)CC3)cc1
InChIInChI=1S/C23H19FN4O3/c24-15-3-6-20-17(9-15)21(29)14(12-31-20)10-28-8-7-19-18(11-28)23(30)27-22(26-19)13-1-4-16(25)5-2-13/h1-6,9,12H,7-8,10-11,25H2,(H,26,27,30)
InChIKeyHURGMMQVQAYUHL-UHFFFAOYSA-N
XLogP2.82
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methylphenyl)-2-propan-2-ylchromeno[2,3-d]pyrimidine-4,5-dione
CID 1867202
3-(4-Methylphenyl)-2-propylchromeno[2,3-d]pyrimidine-4,5-dione
CID 1870517
2-{3-[4-(2-Methoxy-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propyl}-3H-quinazolin-4-one
CID 135405830
2-{3-[4-(4-Methoxy-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propyl}-3H-quinazolin-4-one
CID 135440349
2-{3-[4-(3-Methoxy-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propyl}-3H-quinazolin-4-one
CID 135476522
2-Ethyl-3-(4-methylphenyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 1959729
2-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one
CID 141537243
6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one
CID 137298706
2-(2-Methoxy-phenyl)-3-phenethyl-3H-quinazolin-4-one
CID 44390065
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-4-oxoquinazoline-6-carboxamide
CID 60166521
2-(2-methoxybenzoyl)-3H-quinazolin-4-one
CID 141483892
2-(2-fluorophenyl)-3-phenethyl-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 1956061

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862225) is 2-(4-aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2coc4ccc(F)cc4c2=O)CC3)cc1.
What is the InChIKey of 2-(4-aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HURGMMQVQAYUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c24-15-3-6-20-17(9-15)21(29)14(12-31-20)10-28-8-7-19-18(11-28)23(30)27-22(26-19)13-1-4-16(25)5-2-13/h1-6,9,12H,7-8,10-11,25H2,(H,26,27,30).
What are the key properties of 2-(4-aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(4-aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 418.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).