5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine

C18H13Cl3F2N4O — CID 90131296

IUPAC5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine
SMILESFC(F)c1ncnc(NCCc2ccc(Oc3ccc(Cl)cc3Cl)nc2)c1Cl
InChIInChI=1S/C18H13Cl3F2N4O/c19-11-2-3-13(12(20)7-11)28-14-4-1-10(8-25-14)5-6-24-18-15(21)16(17(22)23)26-9-27-18/h1-4,7-9,17H,5-6H2,(H,24,26,27)
InChIKeyLZHDRAFVQJSTPC-UHFFFAOYSA-N
MW445.68 g/mol
LogP6.22
Rot. Bonds7

About 5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine

5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine (PubChem CID 90131296) has the molecular formula C18H13Cl3F2N4O and a molecular weight of 445.68 g/mol. Its IUPAC name is 5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine
PubChem CID90131296
Molecular FormulaC18H13Cl3F2N4O
Molecular Weight445.68 g/mol
Exact Mass444.01
IUPAC Name5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine
SMILESFC(F)c1ncnc(NCCc2ccc(Oc3ccc(Cl)cc3Cl)nc2)c1Cl
InChIInChI=1S/C18H13Cl3F2N4O/c19-11-2-3-13(12(20)7-11)28-14-4-1-10(8-25-14)5-6-24-18-15(21)16(17(22)23)26-9-27-18/h1-4,7-9,17H,5-6H2,(H,24,26,27)
InChIKeyLZHDRAFVQJSTPC-UHFFFAOYSA-N
XLogP6.22
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.68
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine with MolForge

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Related Compounds

5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine
CID 90131212
5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine
CID 165361880
1-[6-(2,4-dichlorophenoxy)-3-pyridinyl]propan-2-amine
CID 80640339
1-[6-(2,4-dichlorophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 55058802
5-chloro-2-(2,4-dichlorophenoxy)pyridine
CID 66232986
4-amino-1-[5-chloro-2-[[5-[2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]ethyl]-2-pyridinyl]oxy]phenyl]pyrimidin-2-one
CID 155471347
5-chloro-6-(1-fluoroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 18982877
5,6-dichloro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
CID 90131355
5-chloro-6-(1-fluoroethyl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 11079009
3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
CID 171390658
5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
CID 90131350
5,6-dimethyl-N-[2-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]pyrimidin-4-amine
CID 155471346

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine (CID 90131296) is 5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine is FC(F)c1ncnc(NCCc2ccc(Oc3ccc(Cl)cc3Cl)nc2)c1Cl.
What is the InChIKey of 5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine?
The InChIKey is LZHDRAFVQJSTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3F2N4O/c19-11-2-3-13(12(20)7-11)28-14-4-1-10(8-25-14)5-6-24-18-15(21)16(17(22)23)26-9-27-18/h1-4,7-9,17H,5-6H2,(H,24,26,27).
What are the key properties of 5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine?
5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine has a molecular weight of 445.68 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 90131296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).