[C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid

C33H35FN4O3 — CID 70953099

IUPAC[C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid
SMILESCCCCc1nc(C)n(CCc2cccc(F)c2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/C)NC(=O)O)cc1
InChIInChI=1S/C33H35FN4O3/c1-4-5-13-30-29(32(39)38(22(2)36-30)19-18-23-9-8-10-26(34)20-23)21-24-14-16-25(17-15-24)27-11-6-7-12-28(27)31(35-3)37-33(40)41/h6-12,14-17,20H,4-5,13,18-19,21H2,1-3H3,(H,35,37)(H,40,41)
InChIKeyYPCNDIGZUDVCGF-UHFFFAOYSA-N
MW554.67 g/mol
LogP6.18
Rot. Bonds10

About [C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid

[C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid (PubChem CID 70953099) has the molecular formula C33H35FN4O3 and a molecular weight of 554.67 g/mol. Its IUPAC name is [C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid.

Molecular Properties

Compound Name[C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid
PubChem CID70953099
Molecular FormulaC33H35FN4O3
Molecular Weight554.67 g/mol
Exact Mass554.27
IUPAC Name[C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid
SMILESCCCCc1nc(C)n(CCc2cccc(F)c2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/C)NC(=O)O)cc1
InChIInChI=1S/C33H35FN4O3/c1-4-5-13-30-29(32(39)38(22(2)36-30)19-18-23-9-8-10-26(34)20-23)21-24-14-16-25(17-15-24)27-11-6-7-12-28(27)31(35-3)37-33(40)41/h6-12,14-17,20H,4-5,13,18-19,21H2,1-3H3,(H,35,37)(H,40,41)
InChIKeyYPCNDIGZUDVCGF-UHFFFAOYSA-N
XLogP6.18
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid?
The IUPAC name of [C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid (CID 70953099) is [C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid.
What is the SMILES notation for [C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid?
The canonical SMILES for [C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid is CCCCc1nc(C)n(CCc2cccc(F)c2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/C)NC(=O)O)cc1.
What is the InChIKey of [C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid?
The InChIKey is YPCNDIGZUDVCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O3/c1-4-5-13-30-29(32(39)38(22(2)36-30)19-18-23-9-8-10-26(34)20-23)21-24-14-16-25(17-15-24)27-11-6-7-12-28(27)31(35-3)37-33(40)41/h6-12,14-17,20H,4-5,13,18-19,21H2,1-3H3,(H,35,37)(H,40,41).
What are the key properties of [C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid?
[C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid has a molecular weight of 554.67 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[2-[4-[[4-butyl-1-[2-(3-fluorophenyl)ethyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]carbamic acid is sourced from PubChem (CID 70953099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).