3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid

C34H30N4O4 — CID 54583297

IUPAC3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cc5ccccc5cc4C(=O)O)CC3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C34H30N4O4/c1-22-7-9-24(10-8-22)31-29(23-11-13-27(42-2)14-12-23)21-35-32(36-31)33(39)38-17-15-37(16-18-38)30-20-26-6-4-3-5-25(26)19-28(30)34(40)41/h3-14,19-21H,15-18H2,1-2H3,(H,40,41)
InChIKeyRGRSPCCFTMZQAL-UHFFFAOYSA-N
MW558.64 g/mol
LogP5.94
Rot. Bonds6

About 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid

3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid (PubChem CID 54583297) has the molecular formula C34H30N4O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid
PubChem CID54583297
Molecular FormulaC34H30N4O4
Molecular Weight558.64 g/mol
Exact Mass558.23
IUPAC Name3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cc5ccccc5cc4C(=O)O)CC3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C34H30N4O4/c1-22-7-9-24(10-8-22)31-29(23-11-13-27(42-2)14-12-23)21-35-32(36-31)33(39)38-17-15-37(16-18-38)30-20-26-6-4-3-5-25(26)19-28(30)34(40)41/h3-14,19-21H,15-18H2,1-2H3,(H,40,41)
InChIKeyRGRSPCCFTMZQAL-UHFFFAOYSA-N
XLogP5.94
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-((1-(3-Ethoxyphenyl)-2-(4-methylphenyl)-1H-imidazol-4-yl)carbonyl)piperazin-1-yl)naphthalene-1-carboxylic acid
CID 16755781
3-(4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24861060
3-(4-(1-(3-ethoxyphenyl)-2-(4-fluorophenyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24861113
3-[4-[[2-(2,4-Difluorophenyl)-1-(3-ethoxyphenyl)-4-imidazolyl]-oxomethyl]-1-piperazinyl]-1-naphthalenecarboxylic acid
CID 24861114
3-(4-(1-(3-methoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)piperazin-1-yl)-2-naphthoic acid
CID 24861174
3-(4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-p-tolyl-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24861392
3-((S)-4-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-3-(isopropylcarbamoyl)piperazin-1-yl)-1-naphthoic acid
CID 44562301
4-[4-[1-(6-Methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-2-methylbenzoic acid
CID 49848896
4-[4-[1-(6-Methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-3-methylbenzoic acid
CID 49848897
3-((S)-3-(acetamidomethyl)-4-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 44562297
3-((S)-4-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-3-((3-methylureido)methyl)piperazin-1-yl)-1-naphthoic acid
CID 44562299
3-((R)-4-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-3-(isopropylcarbamoyl)piperazin-1-yl)-1-naphthoic acid
CID 44562300

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid?
The IUPAC name of 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid (CID 54583297) is 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid?
The canonical SMILES for 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid is COc1ccc(-c2cnc(C(=O)N3CCN(c4cc5ccccc5cc4C(=O)O)CC3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid?
The InChIKey is RGRSPCCFTMZQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O4/c1-22-7-9-24(10-8-22)31-29(23-11-13-27(42-2)14-12-23)21-35-32(36-31)33(39)38-17-15-37(16-18-38)30-20-26-6-4-3-5-25(26)19-28(30)34(40)41/h3-14,19-21H,15-18H2,1-2H3,(H,40,41).
What are the key properties of 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid?
3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid has a molecular weight of 558.64 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 54583297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).