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

C15H15Cl3F3N5O — CID 21080443

IUPACN-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
SMILESCC(=O)NCCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.Cl
InChIInChI=1S/C15H14Cl2F3N5O.ClH/c1-8(26)21-4-5-22-13-10(15(18,19)20)7-23-14(25-13)24-9-2-3-11(16)12(17)6-9;/h2-3,6-7H,4-5H2,1H3,(H,21,26)(H2,22,23,24,25);1H
InChIKeyHEUOGYQYVRKCMJ-UHFFFAOYSA-N
MW444.67 g/mol
LogP4.52
Rot. Bonds6

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

N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride (PubChem CID 21080443) has the molecular formula C15H15Cl3F3N5O and a molecular weight of 444.67 g/mol. Its IUPAC name is N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
PubChem CID21080443
Molecular FormulaC15H15Cl3F3N5O
Molecular Weight444.67 g/mol
Exact Mass443.03
IUPAC NameN-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
SMILESCC(=O)NCCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.Cl
InChIInChI=1S/C15H14Cl2F3N5O.ClH/c1-8(26)21-4-5-22-13-10(15(18,19)20)7-23-14(25-13)24-9-2-3-11(16)12(17)6-9;/h2-3,6-7H,4-5H2,1H3,(H,21,26)(H2,22,23,24,25);1H
InChIKeyHEUOGYQYVRKCMJ-UHFFFAOYSA-N
XLogP4.52
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.67
LogP ≤ 54.52
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-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21080712
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
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-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide
CID 21081292
N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081224
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
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098
N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081220

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride?
The IUPAC name of N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride (CID 21080443) is N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride is CC(=O)NCCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.Cl.
What is the InChIKey of N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride?
The InChIKey is HEUOGYQYVRKCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2F3N5O.ClH/c1-8(26)21-4-5-22-13-10(15(18,19)20)7-23-14(25-13)24-9-2-3-11(16)12(17)6-9;/h2-3,6-7H,4-5H2,1H3,(H,21,26)(H2,22,23,24,25);1H.
What are the key properties of N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride?
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride has a molecular weight of 444.67 g/mol, XLogP of 4.52, 6 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]acetamide;hydrochloride is sourced from PubChem (CID 21080443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).