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

C24H26N4O2 — CID 118724776

IUPAC4-[[(4-anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(Nc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H26N4O2/c29-23(30)19-13-11-17(12-14-19)16-25-24-27-21(18-7-3-1-4-8-18)15-22(28-24)26-20-9-5-2-6-10-20/h1-10,15,17,19H,11-14,16H2,(H,29,30)(H2,25,26,27,28)
InChIKeyFPPFUGYLWPKNTA-UHFFFAOYSA-N
MW402.50 g/mol
LogP5.19
Rot. Bonds7

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

4-[[(4-anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724776) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-[[(4-anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724776
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name4-[[(4-anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(Nc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H26N4O2/c29-23(30)19-13-11-17(12-14-19)16-25-24-27-21(18-7-3-1-4-8-18)15-22(28-24)26-20-9-5-2-6-10-20/h1-10,15,17,19H,11-14,16H2,(H,29,30)(H2,25,26,27,28)
InChIKeyFPPFUGYLWPKNTA-UHFFFAOYSA-N
XLogP5.19
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 118724776) is 4-[[(4-anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2nc(Nc3ccccc3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[(4-anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is FPPFUGYLWPKNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c29-23(30)19-13-11-17(12-14-19)16-25-24-27-21(18-7-3-1-4-8-18)15-22(28-24)26-20-9-5-2-6-10-20/h1-10,15,17,19H,11-14,16H2,(H,29,30)(H2,25,26,27,28).
What are the key properties of 4-[[(4-anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 402.50 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).