4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

C25H27N3O3 — CID 118724394

IUPAC4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C25H27N3O3/c1-31-21-9-5-8-20(14-21)23-15-22(18-6-3-2-4-7-18)27-25(28-23)26-16-17-10-12-19(13-11-17)24(29)30/h2-9,14-15,17,19H,10-13,16H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyJOEXPGAKPZMBGH-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.12
Rot. Bonds7

About 4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724394) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724394
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C25H27N3O3/c1-31-21-9-5-8-20(14-21)23-15-22(18-6-3-2-4-7-18)27-25(28-23)26-16-17-10-12-19(13-11-17)24(29)30/h2-9,14-15,17,19H,10-13,16H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyJOEXPGAKPZMBGH-UHFFFAOYSA-N
XLogP5.12
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic 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

LX-1031
CID 23633604
LP533401
CID 44560455
3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid
CID 124081251
4-[3-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-methoxyphenyl]benzoic acid
CID 124081250
2-Fluoro-5-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzoic acid
CID 11696919
Bay-73-1449
CID 11743147
[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate
CID 127037136
[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-di(propan-2-yl)carbamate
CID 127037137
[3-(2-Amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate
CID 127037154
2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-6-phenyl-5,6-dihydropyrimidin-4(3H)-one
CID 2880309
3-Phenyl-4-{4-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-phenyl}-butyric acid
CID 9953715
2-ethyl-6-(3-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11646256

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 118724394) is 4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)c1.
What is the InChIKey of 4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JOEXPGAKPZMBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-31-21-9-5-8-20(14-21)23-15-22(18-6-3-2-4-7-18)27-25(28-23)26-16-17-10-12-19(13-11-17)24(29)30/h2-9,14-15,17,19H,10-13,16H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 417.51 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).