6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C20H19F3N4O2 — CID 69079480

IUPAC6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(-c2cccc(Nc3cc(C)nc(N)n3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4.C2HF3O2/c1-12-5-3-6-14(9-12)15-7-4-8-16(11-15)21-17-10-13(2)20-18(19)22-17;3-2(4,5)1(6)7/h3-11H,1-2H3,(H3,19,20,21,22);(H,6,7)
InChIKeySXPDWMNNNOGZDU-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.72
Rot. Bonds3

About 6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 69079480) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID69079480
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(-c2cccc(Nc3cc(C)nc(N)n3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4.C2HF3O2/c1-12-5-3-6-14(9-12)15-7-4-8-16(11-15)21-17-10-13(2)20-18(19)22-17;3-2(4,5)1(6)7/h3-11H,1-2H3,(H3,19,20,21,22);(H,6,7)
InChIKeySXPDWMNNNOGZDU-UHFFFAOYSA-N
XLogP4.72
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 69079480) is 6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is Cc1cccc(-c2cccc(Nc3cc(C)nc(N)n3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is SXPDWMNNNOGZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4.C2HF3O2/c1-12-5-3-6-14(9-12)15-7-4-8-16(11-15)21-17-10-13(2)20-18(19)22-17;3-2(4,5)1(6)7/h3-11H,1-2H3,(H3,19,20,21,22);(H,6,7).
What are the key properties of 6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-N-[3-(3-methylphenyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69079480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).