2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid

C36H46N4O4 — CID 171563103

IUPAC2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid
SMILESCCOc1ccc(-c2nccc(CCCC3=NC(CCCc4ccc(C(C)(C)C)cc4)CC(=O)N3CC)n2)cc1CC(=O)O
InChIInChI=1S/C36H46N4O4/c1-6-40-32(38-30(24-33(40)41)12-8-10-25-14-17-28(18-15-25)36(3,4)5)13-9-11-29-20-21-37-35(39-29)26-16-19-31(44-7-2)27(22-26)23-34(42)43/h14-22,30H,6-13,23-24H2,1-5H3,(H,42,43)
InChIKeyYSTNUHCNYWUWFF-UHFFFAOYSA-N
MW598.79 g/mol
LogP6.83
Rot. Bonds14

About 2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid

2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid (PubChem CID 171563103) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is 2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid
PubChem CID171563103
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Name2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid
SMILESCCOc1ccc(-c2nccc(CCCC3=NC(CCCc4ccc(C(C)(C)C)cc4)CC(=O)N3CC)n2)cc1CC(=O)O
InChIInChI=1S/C36H46N4O4/c1-6-40-32(38-30(24-33(40)41)12-8-10-25-14-17-28(18-15-25)36(3,4)5)13-9-11-29-20-21-37-35(39-29)26-16-19-31(44-7-2)27(22-26)23-34(42)43/h14-22,30H,6-13,23-24H2,1-5H3,(H,42,43)
InChIKeyYSTNUHCNYWUWFF-UHFFFAOYSA-N
XLogP6.83
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid with MolForge

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Related Compounds

5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid
CID 174324465
2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile
CID 90241864
2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid
CID 137003839
1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea
CID 90238365
4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid
CID 171563080
N-[4-[2-(4-ethoxy-3-ethylphenyl)pyrimidin-4-yl]butanimidoyl]-N-ethylpropanamide
CID 171563085
1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid
CID 171563004
2-[2-ethoxy-5-(2-methylbutan-2-yl)phenyl]acetic acid
CID 4992587
2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
CID 155543520
2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
CID 91663316
3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid
CID 71736712
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid?
The IUPAC name of 2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid (CID 171563103) is 2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid?
The canonical SMILES for 2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid is CCOc1ccc(-c2nccc(CCCC3=NC(CCCc4ccc(C(C)(C)C)cc4)CC(=O)N3CC)n2)cc1CC(=O)O.
What is the InChIKey of 2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid?
The InChIKey is YSTNUHCNYWUWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-6-40-32(38-30(24-33(40)41)12-8-10-25-14-17-28(18-15-25)36(3,4)5)13-9-11-29-20-21-37-35(39-29)26-16-19-31(44-7-2)27(22-26)23-34(42)43/h14-22,30H,6-13,23-24H2,1-5H3,(H,42,43).
What are the key properties of 2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid?
2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid has a molecular weight of 598.79 g/mol, XLogP of 6.83, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetic acid is sourced from PubChem (CID 171563103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).