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

C18H14Cl2F2N4O — CID 165361880

IUPAC5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine
SMILESFC(F)c1ncnc(NCCc2ccnc(Oc3ccc(Cl)cc3)c2)c1Cl
InChIInChI=1S/C18H14Cl2F2N4O/c19-12-1-3-13(4-2-12)27-14-9-11(5-7-23-14)6-8-24-18-15(20)16(17(21)22)25-10-26-18/h1-5,7,9-10,17H,6,8H2,(H,24,25,26)
InChIKeyMDVSEIXQSNSATQ-UHFFFAOYSA-N
MW411.24 g/mol
LogP5.56
Rot. Bonds7

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

5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine (PubChem CID 165361880) has the molecular formula C18H14Cl2F2N4O and a molecular weight of 411.24 g/mol. Its IUPAC name is 5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine
PubChem CID165361880
Molecular FormulaC18H14Cl2F2N4O
Molecular Weight411.24 g/mol
Exact Mass410.05
IUPAC Name5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine
SMILESFC(F)c1ncnc(NCCc2ccnc(Oc3ccc(Cl)cc3)c2)c1Cl
InChIInChI=1S/C18H14Cl2F2N4O/c19-12-1-3-13(4-2-12)27-14-9-11(5-7-23-14)6-8-24-18-15(20)16(17(21)22)25-10-26-18/h1-5,7,9-10,17H,6,8H2,(H,24,25,26)
InChIKeyMDVSEIXQSNSATQ-UHFFFAOYSA-N
XLogP5.56
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.24
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine
CID 90131296
2-[2-(4-chlorophenoxy)-4-pyridinyl]ethanamine
CID 141407855
5-chloro-6-(1-fluoroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 18982877
5-chloro-6-(1-fluoroethyl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 11079009
N-[[2-(4-chlorophenoxy)-4-pyridinyl]methyl]propan-2-amine
CID 62297313
5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 18982854
3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
CID 171390658
5,6-dichloro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
CID 90131355
5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
CID 90131350
N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
CID 59222987
5,8-difluoro-N-[2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]quinazolin-4-amine
CID 59223056
5-chloro-6-methyl-N-[2-[4-(4-methylphenoxy)phenyl]ethyl]pyrimidin-4-amine
CID 144611754

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine (CID 165361880) is 5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine is FC(F)c1ncnc(NCCc2ccnc(Oc3ccc(Cl)cc3)c2)c1Cl.
What is the InChIKey of 5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine?
The InChIKey is MDVSEIXQSNSATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F2N4O/c19-12-1-3-13(4-2-12)27-14-9-11(5-7-23-14)6-8-24-18-15(20)16(17(21)22)25-10-26-18/h1-5,7,9-10,17H,6,8H2,(H,24,25,26).
What are the key properties of 5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine?
5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine has a molecular weight of 411.24 g/mol, XLogP of 5.56, 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-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 165361880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).