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

C25H27N3O2 — CID 118724391

IUPAC4-[[[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C25H27N3O2/c1-17-6-5-9-21(14-17)23-15-22(19-7-3-2-4-8-19)27-25(28-23)26-16-18-10-12-20(13-11-18)24(29)30/h2-9,14-15,18,20H,10-13,16H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyTTXACZHMKNDGLB-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.42
Rot. Bonds6

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

4-[[[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724391) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[[[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724391
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name4-[[[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C25H27N3O2/c1-17-6-5-9-21(14-17)23-15-22(19-7-3-2-4-8-19)27-25(28-23)26-16-18-10-12-20(13-11-18)24(29)30/h2-9,14-15,18,20H,10-13,16H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyTTXACZHMKNDGLB-UHFFFAOYSA-N
XLogP5.42
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,6-diphenylpyrimidin-2-yl)cyclohexanecarboxamide
CID 11428282
(S)-2-amino-3-(4-(2-amino-6-((R)-1-(naphthalen-2-yl)ethylamino)pyrimidin-4-yl)phenyl)propanoic acid
CID 23634331
2-{3-[6-(2,2-Difluoro-2-phenyl-ethylamino)-2-methoxy-pyrimidin-4-yl]-phenyl}-2-methyl-propionic acid
CID 53321679
2-(4-(5-Allyl-6-methyl-2-p-tolylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54580135
2-[4-[(2-Phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid
CID 71624845
4-[[(4,6-Diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 118724386
4-[[[4-(2-Methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724387
4-[[[4-(2-Fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724388
4-[[[4-(2-Chlorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724389
4-[[[4-(3-Fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724392
4-[[[4-(3-Chlorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724393
4-[[[4-(3-Methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724394

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 118724391) is 4-[[[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1cccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)c1.
What is the InChIKey of 4-[[[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is TTXACZHMKNDGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17-6-5-9-21(14-17)23-15-22(19-7-3-2-4-8-19)27-25(28-23)26-16-18-10-12-20(13-11-18)24(29)30/h2-9,14-15,18,20H,10-13,16H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-[[[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).