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

C20H25N3O2 — CID 118724382

IUPAC4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-c2cc(C)nc(NCC3CCC(C(=O)O)CC3)n2)cc1
InChIInChI=1S/C20H25N3O2/c1-13-3-7-16(8-4-13)18-11-14(2)22-20(23-18)21-12-15-5-9-17(10-6-15)19(24)25/h3-4,7-8,11,15,17H,5-6,9-10,12H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyXHGYUJYBYDDHOC-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.06
Rot. Bonds5

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

4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724382) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724382
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-c2cc(C)nc(NCC3CCC(C(=O)O)CC3)n2)cc1
InChIInChI=1S/C20H25N3O2/c1-13-3-7-16(8-4-13)18-11-14(2)22-20(23-18)21-12-15-5-9-17(10-6-15)19(24)25/h3-4,7-8,11,15,17H,5-6,9-10,12H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyXHGYUJYBYDDHOC-UHFFFAOYSA-N
XLogP4.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-(3-Fluoro-phenyl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 10200045
(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
4-(Dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
CID 49779995
6-(2-Phenyl-quinazolin-4-ylamino)-hexanoic acid
CID 2789491
N-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]butanamide
CID 44203236
(E)-3-(3-Fluoro-phenyl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-non-4-enoic acid
CID 44396497
4-[2-(Phenylamino)-4-pyrimidinyl]benzoic acid
CID 44453852
2-(4-(5-Allyl-6-methyl-2-p-tolylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54580135
3-(4-Methylphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 118721324
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

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 118724382) is 4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1ccc(-c2cc(C)nc(NCC3CCC(C(=O)O)CC3)n2)cc1.
What is the InChIKey of 4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XHGYUJYBYDDHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13-3-7-16(8-4-13)18-11-14(2)22-20(23-18)21-12-15-5-9-17(10-6-15)19(24)25/h3-4,7-8,11,15,17H,5-6,9-10,12H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).