3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one

C21H19N3O4 — CID 127033970

IUPAC3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one
SMILESCC1=C(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C(c2ccccc2)NC(=O)N1C
InChIInChI=1S/C21H19N3O4/c1-14-19(18(25)12-11-15-7-6-10-17(13-15)24(27)28)20(22-21(26)23(14)2)16-8-4-3-5-9-16/h3-13,20H,1-2H3,(H,22,26)/b12-11+
InChIKeyKYJZUOCHEIUCOO-VAWYXSNFSA-N
MW377.40 g/mol
LogP3.85
Rot. Bonds5

About 3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one

3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one (PubChem CID 127033970) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one
PubChem CID127033970
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one
SMILESCC1=C(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C(c2ccccc2)NC(=O)N1C
InChIInChI=1S/C21H19N3O4/c1-14-19(18(25)12-11-15-7-6-10-17(13-15)24(27)28)20(22-21(26)23(14)2)16-8-4-3-5-9-16/h3-13,20H,1-2H3,(H,22,26)/b12-11+
InChIKeyKYJZUOCHEIUCOO-VAWYXSNFSA-N
XLogP3.85
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one?
The IUPAC name of 3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one (CID 127033970) is 3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one is CC1=C(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C(c2ccccc2)NC(=O)N1C.
What is the InChIKey of 3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one?
The InChIKey is KYJZUOCHEIUCOO-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14-19(18(25)12-11-15-7-6-10-17(13-15)24(27)28)20(22-21(26)23(14)2)16-8-4-3-5-9-16/h3-13,20H,1-2H3,(H,22,26)/b12-11+.
What are the key properties of 3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one?
3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one has a molecular weight of 377.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 127033970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).