5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

C13H12ClF3N4 — CID 57215740

IUPAC5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCN(c1ccccc1)c1nc(N)nc(C(F)(F)F)c1Cl
InChIInChI=1S/C13H12ClF3N4/c1-2-21(8-6-4-3-5-7-8)11-9(14)10(13(15,16)17)19-12(18)20-11/h3-7H,2H2,1H3,(H2,18,19,20)
InChIKeyLKMQSSRYMQEDJZ-UHFFFAOYSA-N
MW316.71 g/mol
LogP3.89
Rot. Bonds3

About 5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 57215740) has the molecular formula C13H12ClF3N4 and a molecular weight of 316.71 g/mol. Its IUPAC name is 5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID57215740
Molecular FormulaC13H12ClF3N4
Molecular Weight316.71 g/mol
Exact Mass316.07
IUPAC Name5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCN(c1ccccc1)c1nc(N)nc(C(F)(F)F)c1Cl
InChIInChI=1S/C13H12ClF3N4/c1-2-21(8-6-4-3-5-7-8)11-9(14)10(13(15,16)17)19-12(18)20-11/h3-7H,2H2,1H3,(H2,18,19,20)
InChIKeyLKMQSSRYMQEDJZ-UHFFFAOYSA-N
XLogP3.89
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 57215740) is 5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is CCN(c1ccccc1)c1nc(N)nc(C(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is LKMQSSRYMQEDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4/c1-2-21(8-6-4-3-5-7-8)11-9(14)10(13(15,16)17)19-12(18)20-11/h3-7H,2H2,1H3,(H2,18,19,20).
What are the key properties of 5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 316.71 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-ethyl-4-N-phenyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 57215740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).