4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one

C17H15N3O3 — CID 100975289

IUPAC4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one
SMILESCc1ccc(C2CC(=O)NC(c3ccc([N+](=O)[O-])cc3)=N2)cc1
InChIInChI=1S/C17H15N3O3/c1-11-2-4-12(5-3-11)15-10-16(21)19-17(18-15)13-6-8-14(9-7-13)20(22)23/h2-9,15H,10H2,1H3,(H,18,19,21)
InChIKeyKPUDMNJAWMYMST-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.91
Rot. Bonds3

About 4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one

4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one (PubChem CID 100975289) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one
PubChem CID100975289
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one
SMILESCc1ccc(C2CC(=O)NC(c3ccc([N+](=O)[O-])cc3)=N2)cc1
InChIInChI=1S/C17H15N3O3/c1-11-2-4-12(5-3-11)15-10-16(21)19-17(18-15)13-6-8-14(9-7-13)20(22)23/h2-9,15H,10H2,1H3,(H,18,19,21)
InChIKeyKPUDMNJAWMYMST-UHFFFAOYSA-N
XLogP2.91
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063732
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
(5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577758
4-(4-nitrophenyl)-1,4-dihydroimidazol-5-one
CID 67815214
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
5-(4-nitrophenyl)piperazin-2-one
CID 156825093
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 100816860
(7R)-7-(4-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137045183

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one (CID 100975289) is 4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one is Cc1ccc(C2CC(=O)NC(c3ccc([N+](=O)[O-])cc3)=N2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one?
The InChIKey is KPUDMNJAWMYMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-2-4-12(5-3-11)15-10-16(21)19-17(18-15)13-6-8-14(9-7-13)20(22)23/h2-9,15H,10H2,1H3,(H,18,19,21).
What are the key properties of 4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one?
4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one has a molecular weight of 309.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-(4-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one is sourced from PubChem (CID 100975289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).