6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine

C21H19Cl2F3N6 — CID 19139170

IUPAC6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H19Cl2F3N6/c22-13-2-1-3-15(10-13)31-6-8-32(9-7-31)20-18(27)19(28-12-29-20)30-14-4-5-17(23)16(11-14)21(24,25)26/h1-5,10-12H,6-9,27H2,(H,28,29,30)
InChIKeyIHDLHNBJEZYTRW-UHFFFAOYSA-N
MW483.33 g/mol
LogP5.45
Rot. Bonds4

About 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine

6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine (PubChem CID 19139170) has the molecular formula C21H19Cl2F3N6 and a molecular weight of 483.33 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
PubChem CID19139170
Molecular FormulaC21H19Cl2F3N6
Molecular Weight483.33 g/mol
Exact Mass482.10
IUPAC Name6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H19Cl2F3N6/c22-13-2-1-3-15(10-13)31-6-8-32(9-7-31)20-18(27)19(28-12-29-20)30-14-4-5-17(23)16(11-14)21(24,25)26/h1-5,10-12H,6-9,27H2,(H,28,29,30)
InChIKeyIHDLHNBJEZYTRW-UHFFFAOYSA-N
XLogP5.45
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.33
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19139689
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 19147492
4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139169
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
CID 19139127
4-N-(2-chlorophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139109
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19146769
6-chloro-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 23477599
4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19153078
4-N-(2-chlorophenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19147954
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138687
4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19136143
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine
CID 22541841

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine (CID 19139170) is 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine is Nc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
The InChIKey is IHDLHNBJEZYTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N6/c22-13-2-1-3-15(10-13)31-6-8-32(9-7-31)20-18(27)19(28-12-29-20)30-14-4-5-17(23)16(11-14)21(24,25)26/h1-5,10-12H,6-9,27H2,(H,28,29,30).
What are the key properties of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine has a molecular weight of 483.33 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19139170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).