2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid

C38H34N2O6 — CID 19001352

IUPAC2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(CC(=O)O)c(Cc2ccc(-c3ccccc3C(=O)O)cc2)n1
InChIInChI=1S/C38H34N2O6/c1-2-3-12-35-39-33(21-24-13-17-26(18-14-24)28-8-4-6-10-30(28)37(43)44)32(23-36(41)42)34(40-35)22-25-15-19-27(20-16-25)29-9-5-7-11-31(29)38(45)46/h4-11,13-20H,2-3,12,21-23H2,1H3,(H,41,42)(H,43,44)(H,45,46)
InChIKeyNNRIBNHBMYNRMY-UHFFFAOYSA-N
MW614.70 g/mol
LogP7.36
Rot. Bonds13

About 2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid (PubChem CID 19001352) has the molecular formula C38H34N2O6 and a molecular weight of 614.70 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid
PubChem CID19001352
Molecular FormulaC38H34N2O6
Molecular Weight614.70 g/mol
Exact Mass614.24
IUPAC Name2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(CC(=O)O)c(Cc2ccc(-c3ccccc3C(=O)O)cc2)n1
InChIInChI=1S/C38H34N2O6/c1-2-3-12-35-39-33(21-24-13-17-26(18-14-24)28-8-4-6-10-30(28)37(43)44)32(23-36(41)42)34(40-35)22-25-15-19-27(20-16-25)29-9-5-7-11-31(29)38(45)46/h4-11,13-20H,2-3,12,21-23H2,1H3,(H,41,42)(H,43,44)(H,45,46)
InChIKeyNNRIBNHBMYNRMY-UHFFFAOYSA-N
XLogP7.36
TPSA137.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135892621
2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
CID 67939623
2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135481874
2-(4-octylphenyl)benzoic acid
CID 23035037
2-[4-(2-butyl-5-methylimidazo[4,5-b]pyridin-4-yl)phenyl]benzoic acid
CID 151315426
2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
CID 135556644
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 10410270
2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750627
2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54016075
ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate
CID 19750712
2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
CID 135976779

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid (CID 19001352) is 2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid is CCCCc1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(CC(=O)O)c(Cc2ccc(-c3ccccc3C(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is NNRIBNHBMYNRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O6/c1-2-3-12-35-39-33(21-24-13-17-26(18-14-24)28-8-4-6-10-30(28)37(43)44)32(23-36(41)42)34(40-35)22-25-15-19-27(20-16-25)29-9-5-7-11-31(29)38(45)46/h4-11,13-20H,2-3,12,21-23H2,1H3,(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 614.70 g/mol, XLogP of 7.36, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19001352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).