5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one

C24H19F2N3O5 — CID 51347929

IUPAC5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(c3ccccc3)=C2c2ccc(F)c(F)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C24H19F2N3O5/c1-2-34-19-12-15(11-18(23(19)30)29(32)33)22-20(14-8-9-16(25)17(26)10-14)21(27-24(31)28-22)13-6-4-3-5-7-13/h3-12,22,30H,2H2,1H3,(H2,27,28,31)
InChIKeyRMEYEQFAYKGIBA-UHFFFAOYSA-N
MW467.43 g/mol
LogP4.90
Rot. Bonds6

About 5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one

5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 51347929) has the molecular formula C24H19F2N3O5 and a molecular weight of 467.43 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID51347929
Molecular FormulaC24H19F2N3O5
Molecular Weight467.43 g/mol
Exact Mass467.13
IUPAC Name5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(c3ccccc3)=C2c2ccc(F)c(F)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C24H19F2N3O5/c1-2-34-19-12-15(11-18(23(19)30)29(32)33)22-20(14-8-9-16(25)17(26)10-14)21(27-24(31)28-22)13-6-4-3-5-7-13/h3-12,22,30H,2H2,1H3,(H2,27,28,31)
InChIKeyRMEYEQFAYKGIBA-UHFFFAOYSA-N
XLogP4.90
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US8906933, (S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydropyrimidin-2(1H)-one
CID 51000511
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydropyrimidin-2(1H)-one
CID 51347325
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-(thiophen-3-yl)-3,4-dihydropyrimidin-2(1H)-one
CID 51347327
US8906933, (S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-(thiophen-3-yl)-3,4-dihydropyrimidin-2(1H)-one
CID 51347474
US8906933, (R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydropyrimidin-2(1H)-one
CID 66826327
6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one
CID 86766121
(6R)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one
CID 86766138
5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-2(1H)-pyrimidinone
CID 2948010
US8906933, (R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-(thiophen-3-yl)-3,4-dihydropyrimidin-2(1H)-one
CID 66826687
Cambridge id 5457735
CID 784212
Ethyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2906660
Ethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2907379

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 51347929) is 5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2c2ccc(F)c(F)c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is RMEYEQFAYKGIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O5/c1-2-34-19-12-15(11-18(23(19)30)29(32)33)22-20(14-8-9-16(25)17(26)10-14)21(27-24(31)28-22)13-6-4-3-5-7-13/h3-12,22,30H,2H2,1H3,(H2,27,28,31).
What are the key properties of 5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 467.43 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 51347929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).