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

C20H20F3N5 — CID 112931305

IUPAC2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cccc(C(F)(F)F)c2)nc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C20H20F3N5/c1-13-11-18(25-16-6-4-5-14(12-16)20(21,22)23)27-19(24-13)26-15-7-9-17(10-8-15)28(2)3/h4-12H,1-3H3,(H2,24,25,26,27)
InChIKeyVJPORIBWKJLXIE-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.36
Rot. Bonds5

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

2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112931305) has the molecular formula C20H20F3N5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID112931305
Molecular FormulaC20H20F3N5
Molecular Weight387.41 g/mol
Exact Mass387.17
IUPAC Name2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cccc(C(F)(F)F)c2)nc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C20H20F3N5/c1-13-11-18(25-16-6-4-5-14(12-16)20(21,22)23)27-19(24-13)26-15-7-9-17(10-8-15)28(2)3/h4-12H,1-3H3,(H2,24,25,26,27)
InChIKeyVJPORIBWKJLXIE-UHFFFAOYSA-N
XLogP5.36
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-N,4-N-bis[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112931685
4-N-(3-chlorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112929719
2-N-tert-butyl-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112924811
2-N-[2-(dimethylamino)ethyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112913066
4-N-[2-(dimethylamino)ethyl]-6-methyl-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112912886
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112930165
4-N-[4-(dimethylamino)phenyl]-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80788974
2-N-(4-tert-butylphenyl)-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929285
2-N,6-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 80760167
6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 58040283
2-N-(2-ethoxyphenyl)-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112930830
1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122325657

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 112931305) is 2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2cccc(C(F)(F)F)c2)nc(Nc2ccc(N(C)C)cc2)n1.
What is the InChIKey of 2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is VJPORIBWKJLXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5/c1-13-11-18(25-16-6-4-5-14(12-16)20(21,22)23)27-19(24-13)26-15-7-9-17(10-8-15)28(2)3/h4-12H,1-3H3,(H2,24,25,26,27).
What are the key properties of 2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 387.41 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112931305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).