N-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine

C19H21ClF3N3O — CID 58168816

IUPACN-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1nc(Nc2cccc(Cl)c2)ncc1COCC1CCCCC1
InChIInChI=1S/C19H21ClF3N3O/c20-15-7-4-8-16(9-15)25-18-24-10-14(17(26-18)19(21,22)23)12-27-11-13-5-2-1-3-6-13/h4,7-10,13H,1-3,5-6,11-12H2,(H,24,25,26)
InChIKeyOACXTAXYWDXECA-UHFFFAOYSA-N
MW399.84 g/mol
LogP5.99
Rot. Bonds6

About N-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine

N-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 58168816) has the molecular formula C19H21ClF3N3O and a molecular weight of 399.84 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID58168816
Molecular FormulaC19H21ClF3N3O
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC NameN-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1nc(Nc2cccc(Cl)c2)ncc1COCC1CCCCC1
InChIInChI=1S/C19H21ClF3N3O/c20-15-7-4-8-16(9-15)25-18-24-10-14(17(26-18)19(21,22)23)12-27-11-13-5-2-1-3-6-13/h4,7-10,13H,1-3,5-6,11-12H2,(H,24,25,26)
InChIKeyOACXTAXYWDXECA-UHFFFAOYSA-N
XLogP5.99
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.84
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 58168816) is N-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1nc(Nc2cccc(Cl)c2)ncc1COCC1CCCCC1.
What is the InChIKey of N-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is OACXTAXYWDXECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O/c20-15-7-4-8-16(9-15)25-18-24-10-14(17(26-18)19(21,22)23)12-27-11-13-5-2-1-3-6-13/h4,7-10,13H,1-3,5-6,11-12H2,(H,24,25,26).
What are the key properties of N-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 399.84 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-(cyclohexylmethoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 58168816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).