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

C24H26N4O2 — CID 118724768

IUPAC4-[[[4-(4-aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESNc1ccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)cc1
InChIInChI=1S/C24H26N4O2/c25-20-12-10-18(11-13-20)22-14-21(17-4-2-1-3-5-17)27-24(28-22)26-15-16-6-8-19(9-7-16)23(29)30/h1-5,10-14,16,19H,6-9,15,25H2,(H,29,30)(H,26,27,28)
InChIKeyKPLQVUMASFPJMG-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.70
Rot. Bonds6

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

4-[[[4-(4-aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724768) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-[[[4-(4-aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(4-aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724768
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name4-[[[4-(4-aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESNc1ccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)cc1
InChIInChI=1S/C24H26N4O2/c25-20-12-10-18(11-13-20)22-14-21(17-4-2-1-3-5-17)27-24(28-22)26-15-16-6-8-19(9-7-16)23(29)30/h1-5,10-14,16,19H,6-9,15,25H2,(H,29,30)(H,26,27,28)
InChIKeyKPLQVUMASFPJMG-UHFFFAOYSA-N
XLogP4.70
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(4-aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 118724768) is 4-[[[4-(4-aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(4-aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(4-aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is Nc1ccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)cc1.
What is the InChIKey of 4-[[[4-(4-aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KPLQVUMASFPJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c25-20-12-10-18(11-13-20)22-14-21(17-4-2-1-3-5-17)27-24(28-22)26-15-16-6-8-19(9-7-16)23(29)30/h1-5,10-14,16,19H,6-9,15,25H2,(H,29,30)(H,26,27,28).
What are the key properties of 4-[[[4-(4-aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(4-aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 402.50 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).