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

C24H21N3O5 — CID 51000511

IUPAC(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc([C@@H]2NC(=O)NC(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/h3-14,22,28H,2H2,1H3,(H2,25,26,29)/t22-/m0/s1
InChIKeyLBMFXSVJMHVNBN-QFIPXVFZSA-N
MW431.45 g/mol
LogP4.62
Rot. Bonds6

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

(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 51000511) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID51000511
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc([C@@H]2NC(=O)NC(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/h3-14,22,28H,2H2,1H3,(H2,25,26,29)/t22-/m0/s1
InChIKeyLBMFXSVJMHVNBN-QFIPXVFZSA-N
XLogP4.62
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 51000511) is (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one is CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is LBMFXSVJMHVNBN-QFIPXVFZSA-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/h3-14,22,28H,2H2,1H3,(H2,25,26,29)/t22-/m0/s1.
What are the key properties of (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 431.45 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 51000511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).