3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile

C21H16Cl2F3N5 — CID 21080611

IUPAC3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile
SMILESN#CCCN(Cc1ccccc1)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C21H16Cl2F3N5/c22-17-8-7-15(11-18(17)23)29-20-28-12-16(21(24,25)26)19(30-20)31(10-4-9-27)13-14-5-2-1-3-6-14/h1-3,5-8,11-12H,4,10,13H2,(H,28,29,30)
InChIKeyKEDZYGVCRWEKRZ-UHFFFAOYSA-N
MW466.29 g/mol
LogP6.47
Rot. Bonds7

About 3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile

3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile (PubChem CID 21080611) has the molecular formula C21H16Cl2F3N5 and a molecular weight of 466.29 g/mol. Its IUPAC name is 3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile
PubChem CID21080611
Molecular FormulaC21H16Cl2F3N5
Molecular Weight466.29 g/mol
Exact Mass465.07
IUPAC Name3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile
SMILESN#CCCN(Cc1ccccc1)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C21H16Cl2F3N5/c22-17-8-7-15(11-18(17)23)29-20-28-12-16(21(24,25)26)19(30-20)31(10-4-9-27)13-14-5-2-1-3-6-14/h1-3,5-8,11-12H,4,10,13H2,(H,28,29,30)
InChIKeyKEDZYGVCRWEKRZ-UHFFFAOYSA-N
XLogP6.47
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.29
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
CID 21080586
3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 21080966
N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine
CID 21080390
2-N-(3,4-dichlorophenyl)-4-N-(3-dimethylarsanylpropyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 87311193
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080626
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080623
1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one
CID 21080317
4-N-benzyl-2-N-(3,4-dichlorophenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892999
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210800
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile
CID 110172874
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210233

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile (CID 21080611) is 3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile is N#CCCN(Cc1ccccc1)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of 3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile?
The InChIKey is KEDZYGVCRWEKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N5/c22-17-8-7-15(11-18(17)23)29-20-28-12-16(21(24,25)26)19(30-20)31(10-4-9-27)13-14-5-2-1-3-6-14/h1-3,5-8,11-12H,4,10,13H2,(H,28,29,30).
What are the key properties of 3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile?
3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile has a molecular weight of 466.29 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 21080611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).