4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C56H58BrClF9N14O3P3 — CID 158623795

IUPAC4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN1CCN(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)CC1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(Br)c3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C19H17BrF3N4OP.C19H17ClF3N4OP.C18H24F3N6OP/c2*1-29(2,28)15-8-6-13(7-9-15)26-18-24-11-16(19(21,22)23)17(27-18)25-14-5-3-4-12(20)10-14;1-26-8-10-27(11-9-26)25-16-15(18(19,20)21)12-22-17(24-16)23-13-4-6-14(7-5-13)29(2,3)28/h2*3-11H,1-2H3,(H2,24,25,26,27);4-7,12H,8-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyHYIHGGCZDANEMT-UHFFFAOYSA-N
MW1354.44 g/mol
LogP14.94
Rot. Bonds15

About 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 158623795) has the molecular formula C56H58BrClF9N14O3P3 and a molecular weight of 1354.44 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID158623795
Molecular FormulaC56H58BrClF9N14O3P3
Molecular Weight1354.44 g/mol
Exact Mass1352.28
IUPAC Name4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN1CCN(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)CC1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(Br)c3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C19H17BrF3N4OP.C19H17ClF3N4OP.C18H24F3N6OP/c2*1-29(2,28)15-8-6-13(7-9-15)26-18-24-11-16(19(21,22)23)17(27-18)25-14-5-3-4-12(20)10-14;1-26-8-10-27(11-9-26)25-16-15(18(19,20)21)12-22-17(24-16)23-13-4-6-14(7-5-13)29(2,3)28/h2*3-11H,1-2H3,(H2,24,25,26,27);4-7,12H,8-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyHYIHGGCZDANEMT-UHFFFAOYSA-N
XLogP14.94
TPSA207.21 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001354.44
LogP ≤ 514.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

N-(3-bromophenyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine
CID 88951843
4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171102683
2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 143900131
6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 59405638
3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 21080428
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 162106731
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 160772053
1-[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]ethanol
CID 59825980
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
5-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-phenylpyrimidine-2,4-diamine
CID 156768854
N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 142786206

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 158623795) is 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CN1CCN(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)CC1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(Br)c3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is HYIHGGCZDANEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N4OP.C19H17ClF3N4OP.C18H24F3N6OP/c2*1-29(2,28)15-8-6-13(7-9-15)26-18-24-11-16(19(21,22)23)17(27-18)25-14-5-3-4-12(20)10-14;1-26-8-10-27(11-9-26)25-16-15(18(19,20)21)12-22-17(24-16)23-13-4-6-14(7-5-13)29(2,3)28/h2*3-11H,1-2H3,(H2,24,25,26,27);4-7,12H,8-11H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 1354.44 g/mol, XLogP of 14.94, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158623795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).