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

C19H17N3O6 — CID 2948010

IUPAC5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H17N3O6/c1-10(23)15-16(11-6-4-3-5-7-11)20-19(25)21-17(15)12-8-13(22(26)27)18(24)14(9-12)28-2/h3-9,17,24H,1-2H3,(H2,20,21,25)
InChIKeyCTESQEDXBDQVGC-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.66
Rot. Bonds5

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

5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 2948010) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID2948010
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H17N3O6/c1-10(23)15-16(11-6-4-3-5-7-11)20-19(25)21-17(15)12-8-13(22(26)27)18(24)14(9-12)28-2/h3-9,17,24H,1-2H3,(H2,20,21,25)
InChIKeyCTESQEDXBDQVGC-UHFFFAOYSA-N
XLogP2.66
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 2948010) is 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is CTESQEDXBDQVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-10(23)15-16(11-6-4-3-5-7-11)20-19(25)21-17(15)12-8-13(22(26)27)18(24)14(9-12)28-2/h3-9,17,24H,1-2H3,(H2,20,21,25).
What are the key properties of 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 383.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 2948010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).