4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine

C13H14ClF3N4 — CID 118567919

IUPAC4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine
SMILESCNC1=CC(c2cc(Cl)c(C(F)(F)F)cc2C)N=C(N)N1
InChIInChI=1S/C13H14ClF3N4/c1-6-3-8(13(15,16)17)9(14)4-7(6)10-5-11(19-2)21-12(18)20-10/h3-5,10,19H,1-2H3,(H3,18,20,21)
InChIKeyOXXYBOVYWRFGJC-UHFFFAOYSA-N
MW318.73 g/mol
LogP2.69
Rot. Bonds2

About 4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine

4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine (PubChem CID 118567919) has the molecular formula C13H14ClF3N4 and a molecular weight of 318.73 g/mol. Its IUPAC name is 4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine.

Molecular Properties

Compound Name4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine
PubChem CID118567919
Molecular FormulaC13H14ClF3N4
Molecular Weight318.73 g/mol
Exact Mass318.09
IUPAC Name4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine
SMILESCNC1=CC(c2cc(Cl)c(C(F)(F)F)cc2C)N=C(N)N1
InChIInChI=1S/C13H14ClF3N4/c1-6-3-8(13(15,16)17)9(14)4-7(6)10-5-11(19-2)21-12(18)20-10/h3-5,10,19H,1-2H3,(H3,18,20,21)
InChIKeyOXXYBOVYWRFGJC-UHFFFAOYSA-N
XLogP2.69
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine?
The IUPAC name of 4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine (CID 118567919) is 4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine.
What is the SMILES notation for 4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine?
The canonical SMILES for 4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine is CNC1=CC(c2cc(Cl)c(C(F)(F)F)cc2C)N=C(N)N1.
What is the InChIKey of 4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine?
The InChIKey is OXXYBOVYWRFGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4/c1-6-3-8(13(15,16)17)9(14)4-7(6)10-5-11(19-2)21-12(18)20-10/h3-5,10,19H,1-2H3,(H3,18,20,21).
What are the key properties of 4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine?
4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine has a molecular weight of 318.73 g/mol, XLogP of 2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine is sourced from PubChem (CID 118567919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).