4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine

C12H11ClF3N5 — CID 80817280

IUPAC4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine
SMILESCNc1cc(Nc2ccc(C(F)(F)F)cc2Cl)nc(N)n1
InChIInChI=1S/C12H11ClF3N5/c1-18-9-5-10(21-11(17)20-9)19-8-3-2-6(4-7(8)13)12(14,15)16/h2-5H,1H3,(H4,17,18,19,20,21)
InChIKeyVJNOCIKWHIUXLA-UHFFFAOYSA-N
MW317.70 g/mol
LogP3.52
Rot. Bonds3

About 4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine

4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine (PubChem CID 80817280) has the molecular formula C12H11ClF3N5 and a molecular weight of 317.70 g/mol. Its IUPAC name is 4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine
PubChem CID80817280
Molecular FormulaC12H11ClF3N5
Molecular Weight317.70 g/mol
Exact Mass317.07
IUPAC Name4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine
SMILESCNc1cc(Nc2ccc(C(F)(F)F)cc2Cl)nc(N)n1
InChIInChI=1S/C12H11ClF3N5/c1-18-9-5-10(21-11(17)20-9)19-8-3-2-6(4-7(8)13)12(14,15)16/h2-5H,1H3,(H4,17,18,19,20,21)
InChIKeyVJNOCIKWHIUXLA-UHFFFAOYSA-N
XLogP3.52
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine (CID 80817280) is 4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine is CNc1cc(Nc2ccc(C(F)(F)F)cc2Cl)nc(N)n1.
What is the InChIKey of 4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine?
The InChIKey is VJNOCIKWHIUXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N5/c1-18-9-5-10(21-11(17)20-9)19-8-3-2-6(4-7(8)13)12(14,15)16/h2-5H,1H3,(H4,17,18,19,20,21).
What are the key properties of 4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine?
4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine has a molecular weight of 317.70 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 80817280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).