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

C16H19ClF3N5 — CID 22541281

IUPAC4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
SMILESCC(C)CCNc1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1N
InChIInChI=1S/C16H19ClF3N5/c1-9(2)5-6-22-14-13(21)15(24-8-23-14)25-12-7-10(16(18,19)20)3-4-11(12)17/h3-4,7-9H,5-6,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyMZESCTVREXGGFA-UHFFFAOYSA-N
MW373.81 g/mol
LogP4.93
Rot. Bonds6

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

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine (PubChem CID 22541281) has the molecular formula C16H19ClF3N5 and a molecular weight of 373.81 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
PubChem CID22541281
Molecular FormulaC16H19ClF3N5
Molecular Weight373.81 g/mol
Exact Mass373.13
IUPAC Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
SMILESCC(C)CCNc1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1N
InChIInChI=1S/C16H19ClF3N5/c1-9(2)5-6-22-14-13(21)15(24-8-23-14)25-12-7-10(16(18,19)20)3-4-11(12)17/h3-4,7-9H,5-6,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyMZESCTVREXGGFA-UHFFFAOYSA-N
XLogP4.93
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 22541138
4-N-butan-2-yl-6-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541308
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22541228
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541112
6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541226
4-N-(2,5-difluorophenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 19153133
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109354252
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine
CID 22541271
4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 22541316
6-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-ethylpyrimidin-4-amine
CID 63735092
6-N-(3-methylbutyl)-4-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147842
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22541164

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine (CID 22541281) is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine is CC(C)CCNc1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1N.
What is the InChIKey of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
The InChIKey is MZESCTVREXGGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N5/c1-9(2)5-6-22-14-13(21)15(24-8-23-14)25-12-7-10(16(18,19)20)3-4-11(12)17/h3-4,7-9H,5-6,21H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine has a molecular weight of 373.81 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22541281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).