4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine

C18H13ClF4N4 — CID 112891621

IUPAC4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESFc1ccc(CNc2nccc(Nc3ccc(Cl)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C18H13ClF4N4/c19-12-3-6-15(14(9-12)18(21,22)23)26-16-7-8-24-17(27-16)25-10-11-1-4-13(20)5-2-11/h1-9H,10H2,(H2,24,25,26,27)
InChIKeyVQJGOKMWEZIAAT-UHFFFAOYSA-N
MW396.78 g/mol
LogP5.64
Rot. Bonds5

About 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine

4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 112891621) has the molecular formula C18H13ClF4N4 and a molecular weight of 396.78 g/mol. Its IUPAC name is 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID112891621
Molecular FormulaC18H13ClF4N4
Molecular Weight396.78 g/mol
Exact Mass396.08
IUPAC Name4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESFc1ccc(CNc2nccc(Nc3ccc(Cl)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C18H13ClF4N4/c19-12-3-6-15(14(9-12)18(21,22)23)26-16-7-8-24-17(27-16)25-10-11-1-4-13(20)5-2-11/h1-9H,10H2,(H2,24,25,26,27)
InChIKeyVQJGOKMWEZIAAT-UHFFFAOYSA-N
XLogP5.64
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.78
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891626
2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112883125
4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885975
2-N-[(4-fluorophenyl)methyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112891595
2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882632
4-N-(5-chloro-2-methylphenyl)-2-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112892059
2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893270
4-N-(2,4-dichlorophenyl)-2-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 112903567
4-N-(3-bromophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891612
2-N-[(4-chlorophenyl)methyl]-4-N-(2,3-dichlorophenyl)pyrimidine-2,4-diamine
CID 112892101
4-N-(2,4-dichlorophenyl)-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891344
4-N-(2,4-dichlorophenyl)-2-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112906554

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine (CID 112891621) is 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine is Fc1ccc(CNc2nccc(Nc3ccc(Cl)cc3C(F)(F)F)n2)cc1.
What is the InChIKey of 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is VQJGOKMWEZIAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N4/c19-12-3-6-15(14(9-12)18(21,22)23)26-16-7-8-24-17(27-16)25-10-11-1-4-13(20)5-2-11/h1-9H,10H2,(H2,24,25,26,27).
What are the key properties of 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 396.78 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112891621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).