4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine

C13H12ClF3N4 — CID 80768561

IUPAC4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ccc(Cl)cc2C(F)(F)F)c1C
InChIInChI=1S/C13H12ClF3N4/c1-7-11(18-2)19-6-20-12(7)21-10-4-3-8(14)5-9(10)13(15,16)17/h3-6H,1-2H3,(H2,18,19,20,21)
InChIKeyDLVQSZQZMALCFY-UHFFFAOYSA-N
MW316.71 g/mol
LogP4.24
Rot. Bonds3

About 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine

4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine (PubChem CID 80768561) has the molecular formula C13H12ClF3N4 and a molecular weight of 316.71 g/mol. Its IUPAC name is 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine
PubChem CID80768561
Molecular FormulaC13H12ClF3N4
Molecular Weight316.71 g/mol
Exact Mass316.07
IUPAC Name4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ccc(Cl)cc2C(F)(F)F)c1C
InChIInChI=1S/C13H12ClF3N4/c1-7-11(18-2)19-6-20-12(7)21-10-4-3-8(14)5-9(10)13(15,16)17/h3-6H,1-2H3,(H2,18,19,20,21)
InChIKeyDLVQSZQZMALCFY-UHFFFAOYSA-N
XLogP4.24
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 28695467
4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 79916848
N-(4-chloro-2-fluorophenyl)-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 80897397
4-N-(2-fluorophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80761030
6-[3-fluoro-4-(trifluoromethyl)phenyl]-N,5-dimethylpyrimidin-4-amine
CID 107290483
5-bromo-2-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 79076572
5-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-hydrazinylpyrimidin-4-amine
CID 80911957
6-chloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-amine
CID 63729794
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine
CID 63401990
4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22547312
2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine
CID 115554494
4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22545302

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine (CID 80768561) is 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine is CNc1ncnc(Nc2ccc(Cl)cc2C(F)(F)F)c1C.
What is the InChIKey of 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine?
The InChIKey is DLVQSZQZMALCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4/c1-7-11(18-2)19-6-20-12(7)21-10-4-3-8(14)5-9(10)13(15,16)17/h3-6H,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine?
4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine has a molecular weight of 316.71 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80768561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).