4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine

C20H20ClF3N6O2 — CID 22541781

IUPAC4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2N)cc1OC
InChIInChI=1S/C20H20ClF3N6O2/c1-31-14-4-3-11(7-15(14)32-2)5-6-26-18-16(25)19(29-10-28-18)30-17-13(21)8-12(9-27-17)20(22,23)24/h3-4,7-10H,5-6,25H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyJGQZQPSRPLQTDQ-UHFFFAOYSA-N
MW468.87 g/mol
LogP4.54
Rot. Bonds8

About 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine

4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine (PubChem CID 22541781) has the molecular formula C20H20ClF3N6O2 and a molecular weight of 468.87 g/mol. Its IUPAC name is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
PubChem CID22541781
Molecular FormulaC20H20ClF3N6O2
Molecular Weight468.87 g/mol
Exact Mass468.13
IUPAC Name4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2N)cc1OC
InChIInChI=1S/C20H20ClF3N6O2/c1-31-14-4-3-11(7-15(14)32-2)5-6-26-18-16(25)19(29-10-28-18)30-17-13(21)8-12(9-27-17)20(22,23)24/h3-4,7-10H,5-6,25H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyJGQZQPSRPLQTDQ-UHFFFAOYSA-N
XLogP4.54
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 118302959
3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(trifluoromethyl)pyridine-2,3-diamine
CID 28818176
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541701
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19142964
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541569
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541754
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541698
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541596
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22541609
methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
CID 19149489
N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22541725

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine (CID 22541781) is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine is COc1ccc(CCNc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2N)cc1OC.
What is the InChIKey of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine?
The InChIKey is JGQZQPSRPLQTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O2/c1-31-14-4-3-11(7-15(14)32-2)5-6-26-18-16(25)19(29-10-28-18)30-17-13(21)8-12(9-27-17)20(22,23)24/h3-4,7-10H,5-6,25H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine?
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine has a molecular weight of 468.87 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22541781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).