6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

C18H14Cl2F3N5 — CID 19150564

IUPAC6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESNc1c(NCc2ccc(Cl)cc2)ncnc1Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H14Cl2F3N5/c19-11-3-1-10(2-4-11)8-25-16-15(24)17(27-9-26-16)28-12-5-6-14(20)13(7-12)18(21,22)23/h1-7,9H,8,24H2,(H2,25,26,27,28)
InChIKeyNGPFSOJZOHKCPZ-UHFFFAOYSA-N
MW428.25 g/mol
LogP5.74
Rot. Bonds5

About 6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (PubChem CID 19150564) has the molecular formula C18H14Cl2F3N5 and a molecular weight of 428.25 g/mol. Its IUPAC name is 6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
PubChem CID19150564
Molecular FormulaC18H14Cl2F3N5
Molecular Weight428.25 g/mol
Exact Mass427.06
IUPAC Name6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESNc1c(NCc2ccc(Cl)cc2)ncnc1Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H14Cl2F3N5/c19-11-3-1-10(2-4-11)8-25-16-15(24)17(27-9-26-16)28-12-5-6-14(20)13(7-12)18(21,22)23/h1-7,9H,8,24H2,(H2,25,26,27,28)
InChIKeyNGPFSOJZOHKCPZ-UHFFFAOYSA-N
XLogP5.74
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.25
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150565
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-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22547312
6-N-[(4-chlorophenyl)methyl]-4-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544359
4-N-(2-chlorophenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19147954
4-N-(3-bromophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150563
N'-[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19152376
6-N-[(4-chlorophenyl)methyl]-4-N-(3-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22543926
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153044
6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546566
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (CID 19150564) is 6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is Nc1c(NCc2ccc(Cl)cc2)ncnc1Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The InChIKey is NGPFSOJZOHKCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N5/c19-11-3-1-10(2-4-11)8-25-16-15(24)17(27-9-26-16)28-12-5-6-14(20)13(7-12)18(21,22)23/h1-7,9H,8,24H2,(H2,25,26,27,28).
What are the key properties of 6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine has a molecular weight of 428.25 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19150564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).