N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine

C14H13ClF3N3 — CID 5078557

IUPACN-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nc(C(F)(F)F)nc(NCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C14H13ClF3N3/c1-8-9(2)20-13(14(16,17)18)21-12(8)19-7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3,(H,19,20,21)
InChIKeyWAAOXUISOLGZFD-UHFFFAOYSA-N
MW315.73 g/mol
LogP4.38
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine

N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 5078557) has the molecular formula C14H13ClF3N3 and a molecular weight of 315.73 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID5078557
Molecular FormulaC14H13ClF3N3
Molecular Weight315.73 g/mol
Exact Mass315.08
IUPAC NameN-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nc(C(F)(F)F)nc(NCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C14H13ClF3N3/c1-8-9(2)20-13(14(16,17)18)21-12(8)19-7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3,(H,19,20,21)
InChIKeyWAAOXUISOLGZFD-UHFFFAOYSA-N
XLogP4.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine (CID 5078557) is N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine is Cc1nc(C(F)(F)F)nc(NCc2ccc(Cl)cc2)c1C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is WAAOXUISOLGZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3/c1-8-9(2)20-13(14(16,17)18)21-12(8)19-7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3,(H,19,20,21).
What are the key properties of N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine?
N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 315.73 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 5078557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).