(Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid

C34H45N3O3 — CID 142771608

IUPAC(Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid
SMILESO=C(O)CCCCCCC/C=C\CCCCCCCCc1cc(=O)n(-c2ccccc2)c(Nc2ccccc2)n1
InChIInChI=1S/C34H45N3O3/c38-32-28-30(36-34(35-29-22-17-14-18-23-29)37(32)31-25-19-15-20-26-31)24-16-12-10-8-6-4-2-1-3-5-7-9-11-13-21-27-33(39)40/h1,3,14-15,17-20,22-23,25-26,28H,2,4-13,16,21,24,27H2,(H,35,36)(H,39,40)/b3-1-
InChIKeyYTRVWCXFIOZLLN-IWQZZHSRSA-N
MW543.75 g/mol
LogP8.62
Rot. Bonds20

About (Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid

(Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid (PubChem CID 142771608) has the molecular formula C34H45N3O3 and a molecular weight of 543.75 g/mol. Its IUPAC name is (Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid
PubChem CID142771608
Molecular FormulaC34H45N3O3
Molecular Weight543.75 g/mol
Exact Mass543.35
IUPAC Name(Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid
SMILESO=C(O)CCCCCCC/C=C\CCCCCCCCc1cc(=O)n(-c2ccccc2)c(Nc2ccccc2)n1
InChIInChI=1S/C34H45N3O3/c38-32-28-30(36-34(35-29-22-17-14-18-23-29)37(32)31-25-19-15-20-26-31)24-16-12-10-8-6-4-2-1-3-5-7-9-11-13-21-27-33(39)40/h1,3,14-15,17-20,22-23,25-26,28H,2,4-13,16,21,24,27H2,(H,35,36)(H,39,40)/b3-1-
InChIKeyYTRVWCXFIOZLLN-IWQZZHSRSA-N
XLogP8.62
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-anilino-6-oxo-1-phenylpyrimidin-4-olate
CID 161309550
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
6-(1-phenylbenzimidazol-2-yl)hexanoic acid
CID 18979139
11-(2-methyl-1-phenylimidazol-4-yl)undecanoic acid
CID 69479442
14-(2-methyl-1-phenylimidazol-4-yl)tetradecanoic acid
CID 69480323
17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid
CID 69479264
9-(2-methyl-1-phenylimidazol-4-yl)nonanoic acid
CID 69479229
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017

Frequently Asked Questions

What is the IUPAC name of (Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid?
The IUPAC name of (Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid (CID 142771608) is (Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid.
What is the SMILES notation for (Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid?
The canonical SMILES for (Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid is O=C(O)CCCCCCC/C=C\CCCCCCCCc1cc(=O)n(-c2ccccc2)c(Nc2ccccc2)n1.
What is the InChIKey of (Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid?
The InChIKey is YTRVWCXFIOZLLN-IWQZZHSRSA-N. The full InChI is InChI=1S/C34H45N3O3/c38-32-28-30(36-34(35-29-22-17-14-18-23-29)37(32)31-25-19-15-20-26-31)24-16-12-10-8-6-4-2-1-3-5-7-9-11-13-21-27-33(39)40/h1,3,14-15,17-20,22-23,25-26,28H,2,4-13,16,21,24,27H2,(H,35,36)(H,39,40)/b3-1-.
What are the key properties of (Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid?
(Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid has a molecular weight of 543.75 g/mol, XLogP of 8.62, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-18-(2-anilino-6-oxo-1-phenylpyrimidin-4-yl)octadec-9-enoic acid is sourced from PubChem (CID 142771608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).