6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine

C18H12F6N4 — CID 112931359

IUPAC6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(F)c(F)c2F)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H12F6N4/c1-9-8-14(27-13-7-6-12(19)15(20)16(13)21)28-17(25-9)26-11-4-2-10(3-5-11)18(22,23)24/h2-8H,1H3,(H2,25,26,27,28)
InChIKeyUCNGWSKZBJMDGJ-UHFFFAOYSA-N
MW398.31 g/mol
LogP5.71
Rot. Bonds4

About 6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine

6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine (PubChem CID 112931359) has the molecular formula C18H12F6N4 and a molecular weight of 398.31 g/mol. Its IUPAC name is 6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
PubChem CID112931359
Molecular FormulaC18H12F6N4
Molecular Weight398.31 g/mol
Exact Mass398.10
IUPAC Name6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(F)c(F)c2F)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H12F6N4/c1-9-8-14(27-13-7-6-12(19)15(20)16(13)21)28-17(25-9)26-11-4-2-10(3-5-11)18(22,23)24/h2-8H,1H3,(H2,25,26,27,28)
InChIKeyUCNGWSKZBJMDGJ-UHFFFAOYSA-N
XLogP5.71
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-ethylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112928709
2-N,6-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 80760167
4-N-(2,4-dimethylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112928010
4-N-(2,5-dimethylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112928110
4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112930108
1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112931428
4-N-(3-methoxyphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112930602
4-N-cycloheptyl-6-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112924917
4-N-(2,4-dichlorophenyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932200
2-N-(4-chlorophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929886
4-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930755
2-N,4-N,6-N-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 154659659

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine (CID 112931359) is 6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ccc(F)c(F)c2F)nc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is UCNGWSKZBJMDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4/c1-9-8-14(27-13-7-6-12(19)15(20)16(13)21)28-17(25-9)26-11-4-2-10(3-5-11)18(22,23)24/h2-8H,1H3,(H2,25,26,27,28).
What are the key properties of 6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 398.31 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112931359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).