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

C24H21N3O5 — CID 86766143

IUPAC(6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc([C@H]2NC(=O)N=C(c3ccccc3)C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C24H21N3O5/c1-2-32-19-14-17(13-18(23(19)28)27(30)31)22-20(15-9-5-3-6-10-15)21(25-24(29)26-22)16-11-7-4-8-12-16/h3-14,20,22,28H,2H2,1H3,(H,26,29)/t20?,22-/m1/s1
InChIKeyQOVFYKJDUHRDDL-LWMIZPGFSA-N
MW431.45 g/mol
LogP4.74
Rot. Bonds6

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

(6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one (PubChem CID 86766143) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one
PubChem CID86766143
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name(6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc([C@H]2NC(=O)N=C(c3ccccc3)C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C24H21N3O5/c1-2-32-19-14-17(13-18(23(19)28)27(30)31)22-20(15-9-5-3-6-10-15)21(25-24(29)26-22)16-11-7-4-8-12-16/h3-14,20,22,28H,2H2,1H3,(H,26,29)/t20?,22-/m1/s1
InChIKeyQOVFYKJDUHRDDL-LWMIZPGFSA-N
XLogP4.74
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one (CID 86766143) is (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one is CCOc1cc([C@H]2NC(=O)N=C(c3ccccc3)C2c2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one?
The InChIKey is QOVFYKJDUHRDDL-LWMIZPGFSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-2-32-19-14-17(13-18(23(19)28)27(30)31)22-20(15-9-5-3-6-10-15)21(25-24(29)26-22)16-11-7-4-8-12-16/h3-14,20,22,28H,2H2,1H3,(H,26,29)/t20?,22-/m1/s1.
What are the key properties of (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one?
(6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one has a molecular weight of 431.45 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 86766143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).