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

C31H23FN6O7 — CID 73212655

IUPAC6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O
InChIInChI=1S/C31H23FN6O7/c1-35-28(33)25(29(40)36(2)31(35)42)23(24-27(39)20-14-17(32)10-13-22(20)45-30(24)41)21-15-37(18-6-4-3-5-7-18)34-26(21)16-8-11-19(12-9-16)38(43)44/h3-15,23,39H,33H2,1-2H3
InChIKeyIFUKRZVCPZHRMI-UHFFFAOYSA-N
MW610.56 g/mol
LogP3.56
Rot. Bonds6

About 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

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 (PubChem CID 73212655) has the molecular formula C31H23FN6O7 and a molecular weight of 610.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID73212655
Molecular FormulaC31H23FN6O7
Molecular Weight610.56 g/mol
Exact Mass610.16
IUPAC Name6-amino-5-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O
InChIInChI=1S/C31H23FN6O7/c1-35-28(33)25(29(40)36(2)31(35)42)23(24-27(39)20-14-17(32)10-13-22(20)45-30(24)41)21-15-37(18-6-4-3-5-7-18)34-26(21)16-8-11-19(12-9-16)38(43)44/h3-15,23,39H,33H2,1-2H3
InChIKeyIFUKRZVCPZHRMI-UHFFFAOYSA-N
XLogP3.56
TPSA181.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

CID 73212510
CID 73212510
CID 73212511
CID 73212511
CID 73212584
CID 73212584
CID 73212585
CID 73212585
CID 73212586
CID 73212586
CID 73212587
CID 73212587
CID 129869938
CID 129869938
CID 136219180
CID 136219180
CID 139216295
CID 139216295
CID 139216314
CID 139216314
CID 139216323
CID 139216323
CID 77108214
CID 77108214

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(N)c(C(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is IFUKRZVCPZHRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN6O7/c1-35-28(33)25(29(40)36(2)31(35)42)23(24-27(39)20-14-17(32)10-13-22(20)45-30(24)41)21-15-37(18-6-4-3-5-7-18)34-26(21)16-8-11-19(12-9-16)38(43)44/h3-15,23,39H,33H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 610.56 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73212655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).