N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine

C14H13Cl2F3N4O — CID 21080390

IUPACN-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine
SMILESCCCN(O)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C14H13Cl2F3N4O/c1-2-5-23(24)12-9(14(17,18)19)7-20-13(22-12)21-8-3-4-10(15)11(16)6-8/h3-4,6-7,24H,2,5H2,1H3,(H,20,21,22)
InChIKeyZAIZWTFQVLUZDZ-UHFFFAOYSA-N
MW381.19 g/mol
LogP5.15
Rot. Bonds5

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

N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine (PubChem CID 21080390) has the molecular formula C14H13Cl2F3N4O and a molecular weight of 381.19 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine
PubChem CID21080390
Molecular FormulaC14H13Cl2F3N4O
Molecular Weight381.19 g/mol
Exact Mass380.04
IUPAC NameN-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine
SMILESCCCN(O)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C14H13Cl2F3N4O/c1-2-5-23(24)12-9(14(17,18)19)7-20-13(22-12)21-8-3-4-10(15)11(16)6-8/h3-4,6-7,24H,2,5H2,1H3,(H,20,21,22)
InChIKeyZAIZWTFQVLUZDZ-UHFFFAOYSA-N
XLogP5.15
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.19
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
CID 21080586
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-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210233
1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one
CID 21080317
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210800
3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile
CID 21080611
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080623
5-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 21080579
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine?
The IUPAC name of N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine (CID 21080390) is N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine?
The canonical SMILES for N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine is CCCN(O)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine?
The InChIKey is ZAIZWTFQVLUZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F3N4O/c1-2-5-23(24)12-9(14(17,18)19)7-20-13(22-12)21-8-3-4-10(15)11(16)6-8/h3-4,6-7,24H,2,5H2,1H3,(H,20,21,22).
What are the key properties of N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine?
N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine has a molecular weight of 381.19 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine is sourced from PubChem (CID 21080390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).