4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

C18H15ClF3N5 — CID 22545302

IUPAC4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESCc1c(Cl)cccc1Nc1ncnc(Nc2ccccc2C(F)(F)F)c1N
InChIInChI=1S/C18H15ClF3N5/c1-10-12(19)6-4-8-13(10)26-16-15(23)17(25-9-24-16)27-14-7-3-2-5-11(14)18(20,21)22/h2-9H,23H2,1H3,(H2,24,25,26,27)
InChIKeyVKJRYJJOQSZESN-UHFFFAOYSA-N
MW393.80 g/mol
LogP5.53
Rot. Bonds4

About 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (PubChem CID 22545302) has the molecular formula C18H15ClF3N5 and a molecular weight of 393.80 g/mol. Its IUPAC name is 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
PubChem CID22545302
Molecular FormulaC18H15ClF3N5
Molecular Weight393.80 g/mol
Exact Mass393.10
IUPAC Name4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESCc1c(Cl)cccc1Nc1ncnc(Nc2ccccc2C(F)(F)F)c1N
InChIInChI=1S/C18H15ClF3N5/c1-10-12(19)6-4-8-13(10)26-16-15(23)17(25-9-24-16)27-14-7-3-2-5-11(14)18(20,21)22/h2-9H,23H2,1H3,(H2,24,25,26,27)
InChIKeyVKJRYJJOQSZESN-UHFFFAOYSA-N
XLogP5.53
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.80
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 23477466
4-N-(6-methyl-2-pyridinyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542257
6-N-phenyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22545606
6-N-(2-chlorophenyl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 19143159
N-(3-chloro-2-methylphenyl)-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 80928095
4-N-benzhydryl-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22545630
6-N-(3-chloro-2-methylphenyl)-4-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 22545479
4-N-(2-ethoxyphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22545702
4-N-(3-chloro-2-methylphenyl)-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 22545331
4-N,6-N-bis(2-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19147893
6-N-(3-chloro-2-methylphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine
CID 22545486
4-N-(2-chlorophenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19147954

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (CID 22545302) is 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is Cc1c(Cl)cccc1Nc1ncnc(Nc2ccccc2C(F)(F)F)c1N.
What is the InChIKey of 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The InChIKey is VKJRYJJOQSZESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5/c1-10-12(19)6-4-8-13(10)26-16-15(23)17(25-9-24-16)27-14-7-3-2-5-11(14)18(20,21)22/h2-9H,23H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine has a molecular weight of 393.80 g/mol, XLogP of 5.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22545302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).