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

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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).