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

C19H23N3O2 — CID 118724375

IUPAC4-[[(4-methyl-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2ccccc2)nc(NCC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C19H23N3O2/c1-13-11-17(15-5-3-2-4-6-15)22-19(21-13)20-12-14-7-9-16(10-8-14)18(23)24/h2-6,11,14,16H,7-10,12H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyTUNZXWJWEIXKOO-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.75
Rot. Bonds5

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

4-[[(4-methyl-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724375) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[[(4-methyl-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-methyl-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724375
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name4-[[(4-methyl-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2ccccc2)nc(NCC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C19H23N3O2/c1-13-11-17(15-5-3-2-4-6-15)22-19(21-13)20-12-14-7-9-16(10-8-14)18(23)24/h2-6,11,14,16H,7-10,12H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyTUNZXWJWEIXKOO-UHFFFAOYSA-N
XLogP3.75
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.75
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-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-methyl-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 118724375) is 4-[[(4-methyl-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-methyl-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-methyl-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(-c2ccccc2)nc(NCC2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 4-[[(4-methyl-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is TUNZXWJWEIXKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13-11-17(15-5-3-2-4-6-15)22-19(21-13)20-12-14-7-9-16(10-8-14)18(23)24/h2-6,11,14,16H,7-10,12H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-[[(4-methyl-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-methyl-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 3.75, 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-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).