N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C18H14F2N4O4 — CID 2908912

About N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2908912) has the molecular formula C18H14F2N4O4 and a molecular weight of 388.33 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 2908912
• Molecular Formula: C18H14F2N4O4
• Molecular Weight: 388.33 g/mol
• Exact Mass: 388.10
• IUPAC Name: N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(F)c(F)c2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1
• InChI: InChI=1S/C18H14F2N4O4/c1-9-15(17(25)22-11-4-7-13(19)14(20)8-11)16(23-18(26)21-9)10-2-5-12(6-3-10)24(27)28/h2-8,16H,1H3,(H,22,25)(H2,21,23,26)
• InChIKey: JQYWPOLOFSMKST-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 113.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.33
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2908912) is N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(F)c(F)c2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1.

What is the InChIKey of N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is JQYWPOLOFSMKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O4/c1-9-15(17(25)22-11-4-7-13(19)14(20)8-11)16(23-18(26)21-9)10-2-5-12(6-3-10)24(27)28/h2-8,16H,1H3,(H,22,25)(H2,21,23,26).

What are the key properties of N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?

N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 388.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2908912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).