4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine

C17H12Cl3F3N4 — CID 87646020

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(c2ccc(Cl)c(C(F)(F)F)c2)C=C(c2cc(Cl)ccc2Cl)N1
InChIInChI=1S/C17H12Cl3F3N4/c18-9-2-4-12(19)10(6-9)14-7-16(25,27-15(24)26-14)8-1-3-13(20)11(5-8)17(21,22)23/h1-7H,25H2,(H3,24,26,27)
InChIKeyDOKKQEYIMXWIMW-UHFFFAOYSA-N
MW435.66 g/mol
LogP4.74
Rot. Bonds2

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine

4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine (PubChem CID 87646020) has the molecular formula C17H12Cl3F3N4 and a molecular weight of 435.66 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine
PubChem CID87646020
Molecular FormulaC17H12Cl3F3N4
Molecular Weight435.66 g/mol
Exact Mass434.01
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(c2ccc(Cl)c(C(F)(F)F)c2)C=C(c2cc(Cl)ccc2Cl)N1
InChIInChI=1S/C17H12Cl3F3N4/c18-9-2-4-12(19)10(6-9)14-7-16(25,27-15(24)26-14)8-1-3-13(20)11(5-8)17(21,22)23/h1-7H,25H2,(H3,24,26,27)
InChIKeyDOKKQEYIMXWIMW-UHFFFAOYSA-N
XLogP4.74
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine (CID 87646020) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine is NC1=NC(N)(c2ccc(Cl)c(C(F)(F)F)c2)C=C(c2cc(Cl)ccc2Cl)N1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is DOKKQEYIMXWIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3F3N4/c18-9-2-4-12(19)10(6-9)14-7-16(25,27-15(24)26-14)8-1-3-13(20)11(5-8)17(21,22)23/h1-7H,25H2,(H3,24,26,27).
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine?
4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 435.66 g/mol, XLogP of 4.74, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(2,5-dichlorophenyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 87646020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).