N-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine

C19H22F3N3O — CID 46239184

IUPACN-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(-c3ccc(OCC(F)(F)F)cc3)cn2)CC1
InChIInChI=1S/C19H22F3N3O/c1-13-2-6-16(7-3-13)25-18-23-10-15(11-24-18)14-4-8-17(9-5-14)26-12-19(20,21)22/h4-5,8-11,13,16H,2-3,6-7,12H2,1H3,(H,23,24,25)
InChIKeyDCUULULYZFOOTD-UHFFFAOYSA-N
MW365.40 g/mol
LogP5.08
Rot. Bonds5

About N-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine

N-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine (PubChem CID 46239184) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine
PubChem CID46239184
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC NameN-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(-c3ccc(OCC(F)(F)F)cc3)cn2)CC1
InChIInChI=1S/C19H22F3N3O/c1-13-2-6-16(7-3-13)25-18-23-10-15(11-24-18)14-4-8-17(9-5-14)26-12-19(20,21)22/h4-5,8-11,13,16H,2-3,6-7,12H2,1H3,(H,23,24,25)
InChIKeyDCUULULYZFOOTD-UHFFFAOYSA-N
XLogP5.08
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of N-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine (CID 46239184) is N-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine is CC1CCC(Nc2ncc(-c3ccc(OCC(F)(F)F)cc3)cn2)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is DCUULULYZFOOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-13-2-6-16(7-3-13)25-18-23-10-15(11-24-18)14-4-8-17(9-5-14)26-12-19(20,21)22/h4-5,8-11,13,16H,2-3,6-7,12H2,1H3,(H,23,24,25).
What are the key properties of N-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine?
N-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 365.40 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 46239184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).