4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine

C18H16ClF3N6O2 — CID 23536469

IUPAC4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2ncnc(NCc3ncc(C(F)(F)F)cc3Cl)n2)cc1OC
InChIInChI=1S/C18H16ClF3N6O2/c1-29-14-4-3-11(6-15(14)30-2)27-17-26-9-25-16(28-17)24-8-13-12(19)5-10(7-23-13)18(20,21)22/h3-7,9H,8H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyMTFPIEVYTWGRQU-UHFFFAOYSA-N
MW440.81 g/mol
LogP4.31
Rot. Bonds7

About 4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine

4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 23536469) has the molecular formula C18H16ClF3N6O2 and a molecular weight of 440.81 g/mol. Its IUPAC name is 4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID23536469
Molecular FormulaC18H16ClF3N6O2
Molecular Weight440.81 g/mol
Exact Mass440.10
IUPAC Name4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2ncnc(NCc3ncc(C(F)(F)F)cc3Cl)n2)cc1OC
InChIInChI=1S/C18H16ClF3N6O2/c1-29-14-4-3-11(6-15(14)30-2)27-17-26-9-25-16(28-17)24-8-13-12(19)5-10(7-23-13)18(20,21)22/h3-7,9H,8H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyMTFPIEVYTWGRQU-UHFFFAOYSA-N
XLogP4.31
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N*1*-{5-[2-(3,4,5-Trimethoxy-phenylamino)-pyrimidin-4-yl]-pyridin-2-yl}-ethane-1,2-diamine
CID 15550318
N~6~-(3,4-Dimethoxyphenyl)-2-(Morpholin-4-Yl)-4,5'-Bipyrimidine-2',6-Diamine
CID 59507470
N4-cyclopropyl-N2-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 132178569
6-[(3,4-Dimethoxyanilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 472912
[4-(6-Piperazin-1-yl-pyridin-3-yl)-pyrimidin-2-yl]-(3,4,5-trimethoxy-phenyl)-amine
CID 9888491
4-(2-Chloro-5-methoxyanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10110345
4-(2-Chloro-5-methoxyanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10177828
[4-(6-[1,4]Diazepan-1-yl-pyridin-3-yl)-pyrimidin-2-yl]-(3,4,5-trimethoxy-phenyl)-amine
CID 18545623
4-(3-Methoxyanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732443
1-(3,4-Dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
CID 155513434
1-(3,4-Dimethoxyphenyl)-1-[(6-fluoro-3-pyridinyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 155518173
1-[4-[[5-Chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155518221

Frequently Asked Questions

What is the IUPAC name of 4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 23536469) is 4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2ncnc(NCc3ncc(C(F)(F)F)cc3Cl)n2)cc1OC.
What is the InChIKey of 4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is MTFPIEVYTWGRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N6O2/c1-29-14-4-3-11(6-15(14)30-2)27-17-26-9-25-16(28-17)24-8-13-12(19)5-10(7-23-13)18(20,21)22/h3-7,9H,8H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 440.81 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 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]methyl]-2-N-(3,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23536469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).