6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione

C31H24FN5O5 — CID 73212584

IUPAC6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(c2cn(-c3ccccc3)nc2-c2ccccc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O
InChIInChI=1S/C31H24FN5O5/c1-35-28(33)25(29(39)36(2)31(35)41)23(24-27(38)20-15-18(32)13-14-22(20)42-30(24)40)21-16-37(19-11-7-4-8-12-19)34-26(21)17-9-5-3-6-10-17/h3-16,23,38H,33H2,1-2H3
InChIKeyVWEPSCDMNAFAFD-UHFFFAOYSA-N
MW565.56 g/mol
LogP3.65
Rot. Bonds5

About 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 73212584) has the molecular formula C31H24FN5O5 and a molecular weight of 565.56 g/mol. Its IUPAC name is 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID73212584
Molecular FormulaC31H24FN5O5
Molecular Weight565.56 g/mol
Exact Mass565.18
IUPAC Name6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(c2cn(-c3ccccc3)nc2-c2ccccc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O
InChIInChI=1S/C31H24FN5O5/c1-35-28(33)25(29(39)36(2)31(35)41)23(24-27(38)20-15-18(32)13-14-22(20)42-30(24)40)21-16-37(19-11-7-4-8-12-19)34-26(21)17-9-5-3-6-10-17/h3-16,23,38H,33H2,1-2H3
InChIKeyVWEPSCDMNAFAFD-UHFFFAOYSA-N
XLogP3.65
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-5-[(1,3-diphenylpyrazol-4-yl)-(4-hydroxy-6-methyl-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 73212510
6-Amino-5-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 73212511
6-Amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 73212585
6-Amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 73212586
6-Amino-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 73212587
6-Amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 73212655
4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
CID 171342651
4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
CID 155809543
3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxychromen-2-one
CID 139216319
3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one
CID 139216327
4-Hydroxy-3-[3-[5-(2-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
CID 136240183
4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
CID 155806387

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 73212584) is 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(C(c2cn(-c3ccccc3)nc2-c2ccccc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is VWEPSCDMNAFAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O5/c1-35-28(33)25(29(39)36(2)31(35)41)23(24-27(38)20-15-18(32)13-14-22(20)42-30(24)40)21-16-37(19-11-7-4-8-12-19)34-26(21)17-9-5-3-6-10-17/h3-16,23,38H,33H2,1-2H3.
What are the key properties of 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 565.56 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 73212584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).