N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide

C30H28F2N4O3 — CID 143886716

About N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide

N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide (PubChem CID 143886716) has the molecular formula C30H28F2N4O3 and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide.

Molecular Properties

• Compound Name: N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide
• PubChem CID: 143886716
• Molecular Formula: C30H28F2N4O3
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide
• SMILES: CCCCc1nc(C)n(-c2ccccc2)c(=O)c1Cc1c(F)cc(-c2ccccc2/C(=N/O)NC=O)cc1F
• InChI: InChI=1S/C30H28F2N4O3/c1-3-4-14-28-25(30(38)36(19(2)34-28)21-10-6-5-7-11-21)17-24-26(31)15-20(16-27(24)32)22-12-8-9-13-23(22)29(35-39)33-18-37/h5-13,15-16,18,39H,3-4,14,17H2,1-2H3,(H,33,35,37)
• InChIKey: YNMYQZPDEDLSHH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 96.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide?

The IUPAC name of N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide (CID 143886716) is N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide.

What is the SMILES notation for N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide?

The canonical SMILES for N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide is CCCCc1nc(C)n(-c2ccccc2)c(=O)c1Cc1c(F)cc(-c2ccccc2/C(=N/O)NC=O)cc1F.

What is the InChIKey of N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide?

The InChIKey is YNMYQZPDEDLSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O3/c1-3-4-14-28-25(30(38)36(19(2)34-28)21-10-6-5-7-11-21)17-24-26(31)15-20(16-27(24)32)22-12-8-9-13-23(22)29(35-39)33-18-37/h5-13,15-16,18,39H,3-4,14,17H2,1-2H3,(H,33,35,37).

What are the key properties of N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide?

N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide has a molecular weight of 530.58 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide is sourced from PubChem (CID 143886716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).