N-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide

C31H31FN4O3 — CID 143677170

IUPACN-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide
SMILESCCCCc1nc(C)c(-c2ccc(F)cc2)c(=O)n1Cc1ccc(-c2ccccc2/C(=N/OC)NC=O)cc1
InChIInChI=1S/C31H31FN4O3/c1-4-5-10-28-34-21(2)29(24-15-17-25(32)18-16-24)31(38)36(28)19-22-11-13-23(14-12-22)26-8-6-7-9-27(26)30(33-20-37)35-39-3/h6-9,11-18,20H,4-5,10,19H2,1-3H3,(H,33,35,37)
InChIKeySZWLGYMHNSCRJJ-UHFFFAOYSA-N
MW526.61 g/mol
LogP5.47
Rot. Bonds10

About N-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide

N-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide (PubChem CID 143677170) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is N-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide.

Molecular Properties

Compound NameN-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide
PubChem CID143677170
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC NameN-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide
SMILESCCCCc1nc(C)c(-c2ccc(F)cc2)c(=O)n1Cc1ccc(-c2ccccc2/C(=N/OC)NC=O)cc1
InChIInChI=1S/C31H31FN4O3/c1-4-5-10-28-34-21(2)29(24-15-17-25(32)18-16-24)31(38)36(28)19-22-11-13-23(14-12-22)26-8-6-7-9-27(26)30(33-20-37)35-39-3/h6-9,11-18,20H,4-5,10,19H2,1-3H3,(H,33,35,37)
InChIKeySZWLGYMHNSCRJJ-UHFFFAOYSA-N
XLogP5.47
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide?
The IUPAC name of N-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide (CID 143677170) is N-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide.
What is the SMILES notation for N-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide?
The canonical SMILES for N-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide is CCCCc1nc(C)c(-c2ccc(F)cc2)c(=O)n1Cc1ccc(-c2ccccc2/C(=N/OC)NC=O)cc1.
What is the InChIKey of N-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide?
The InChIKey is SZWLGYMHNSCRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-4-5-10-28-34-21(2)29(24-15-17-25(32)18-16-24)31(38)36(28)19-22-11-13-23(14-12-22)26-8-6-7-9-27(26)30(33-20-37)35-39-3/h6-9,11-18,20H,4-5,10,19H2,1-3H3,(H,33,35,37).
What are the key properties of N-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide?
N-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide has a molecular weight of 526.61 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide is sourced from PubChem (CID 143677170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).