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

C35H32N4O4 — CID 54581302

IUPACmethyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1cc(N2CCN(C(=O)c3ncc(-c4ccc(OC)cc4)c(-c4ccc(C)cc4)n3)CC2)cc2ccccc12
InChIInChI=1S/C35H32N4O4/c1-23-8-10-25(11-9-23)32-31(24-12-14-28(42-2)15-13-24)22-36-33(37-32)34(40)39-18-16-38(17-19-39)27-20-26-6-4-5-7-29(26)30(21-27)35(41)43-3/h4-15,20-22H,16-19H2,1-3H3
InChIKeyPONUVWVWQZXJIX-UHFFFAOYSA-N
MW572.67 g/mol
LogP6.03
Rot. Bonds6

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

methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate (PubChem CID 54581302) has the molecular formula C35H32N4O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate
PubChem CID54581302
Molecular FormulaC35H32N4O4
Molecular Weight572.67 g/mol
Exact Mass572.24
IUPAC Namemethyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1cc(N2CCN(C(=O)c3ncc(-c4ccc(OC)cc4)c(-c4ccc(C)cc4)n3)CC2)cc2ccccc12
InChIInChI=1S/C35H32N4O4/c1-23-8-10-25(11-9-23)32-31(24-12-14-28(42-2)15-13-24)22-36-33(37-32)34(40)39-18-16-38(17-19-39)27-20-26-6-4-5-7-29(26)30(21-27)35(41)43-3/h4-15,20-22H,16-19H2,1-3H3
InChIKeyPONUVWVWQZXJIX-UHFFFAOYSA-N
XLogP6.03
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate with MolForge

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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-methoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)piperazin-1-yl)-2-naphthoic acid
CID 24861174
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-(4-(1-(3-methoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 44578457
PharmaGSID_47337
CID 44578765
3-(4-(4-(2-Fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 46869398
3-(4-(5-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 53233689
3-(4-(5-(4-Methoxyphenyl)-4-p-tolylpyrimidine-2-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 54583298
CID 44578768
CID 44578768
4-(4-Methoxyphenyl)-7-(2-(2-methylpyrimidin-5-yl)ethyl)quinoline-2-carboxamide
CID 89554797

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate?
The IUPAC name of methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate (CID 54581302) is methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate is COC(=O)c1cc(N2CCN(C(=O)c3ncc(-c4ccc(OC)cc4)c(-c4ccc(C)cc4)n3)CC2)cc2ccccc12.
What is the InChIKey of methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate?
The InChIKey is PONUVWVWQZXJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4/c1-23-8-10-25(11-9-23)32-31(24-12-14-28(42-2)15-13-24)22-36-33(37-32)34(40)39-18-16-38(17-19-39)27-20-26-6-4-5-7-29(26)30(21-27)35(41)43-3/h4-15,20-22H,16-19H2,1-3H3.
What are the key properties of methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate?
methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate has a molecular weight of 572.67 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 54581302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).