N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide

C17H18Cl2F3N5O — CID 21081191

IUPACN-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C17H18Cl2F3N5O/c1-9(2)15(28)24-6-5-23-14-11(17(20,21)22)8-25-16(27-14)26-10-3-4-12(18)13(19)7-10/h3-4,7-9H,5-6H2,1-2H3,(H,24,28)(H2,23,25,26,27)
InChIKeyYNYNPNFSSMLYDF-UHFFFAOYSA-N
MW436.27 g/mol
LogP4.73
Rot. Bonds7

About N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide

N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide (PubChem CID 21081191) has the molecular formula C17H18Cl2F3N5O and a molecular weight of 436.27 g/mol. Its IUPAC name is N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
PubChem CID21081191
Molecular FormulaC17H18Cl2F3N5O
Molecular Weight436.27 g/mol
Exact Mass435.08
IUPAC NameN-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C17H18Cl2F3N5O/c1-9(2)15(28)24-6-5-23-14-11(17(20,21)22)8-25-16(27-14)26-10-3-4-12(18)13(19)7-10/h3-4,7-9H,5-6H2,1-2H3,(H,24,28)(H2,23,25,26,27)
InChIKeyYNYNPNFSSMLYDF-UHFFFAOYSA-N
XLogP4.73
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21080712
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 21080526
5-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 21080579
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 21080428
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210233
(2R)-2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 68583668
2-N-(3,4-dichlorophenyl)-4-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080474
tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68582097
tert-butyl 2-amino-2-[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]acetate
CID 21080527

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide (CID 21081191) is N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide?
The InChIKey is YNYNPNFSSMLYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F3N5O/c1-9(2)15(28)24-6-5-23-14-11(17(20,21)22)8-25-16(27-14)26-10-3-4-12(18)13(19)7-10/h3-4,7-9H,5-6H2,1-2H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide?
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide has a molecular weight of 436.27 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 21081191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).