5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine

C21H27N3O — CID 46239078

IUPAC5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(-c3ccc(OC4CCC4)cc3)cn2)CC1
InChIInChI=1S/C21H27N3O/c1-15-5-9-18(10-6-15)24-21-22-13-17(14-23-21)16-7-11-20(12-8-16)25-19-3-2-4-19/h7-8,11-15,18-19H,2-6,9-10H2,1H3,(H,22,23,24)
InChIKeySZKINRJZSGCJGK-UHFFFAOYSA-N
MW337.47 g/mol
LogP5.07
Rot. Bonds5

About 5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine

5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine (PubChem CID 46239078) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine
PubChem CID46239078
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(-c3ccc(OC4CCC4)cc3)cn2)CC1
InChIInChI=1S/C21H27N3O/c1-15-5-9-18(10-6-15)24-21-22-13-17(14-23-21)16-7-11-20(12-8-16)25-19-3-2-4-19/h7-8,11-15,18-19H,2-6,9-10H2,1H3,(H,22,23,24)
InChIKeySZKINRJZSGCJGK-UHFFFAOYSA-N
XLogP5.07
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine?
The IUPAC name of 5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine (CID 46239078) is 5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine.
What is the SMILES notation for 5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine?
The canonical SMILES for 5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine is CC1CCC(Nc2ncc(-c3ccc(OC4CCC4)cc3)cn2)CC1.
What is the InChIKey of 5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine?
The InChIKey is SZKINRJZSGCJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-15-5-9-18(10-6-15)24-21-22-13-17(14-23-21)16-7-11-20(12-8-16)25-19-3-2-4-19/h7-8,11-15,18-19H,2-6,9-10H2,1H3,(H,22,23,24).
What are the key properties of 5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine?
5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine has a molecular weight of 337.47 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine is sourced from PubChem (CID 46239078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).