N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine

C20H14F2N4OS — CID 10222363

IUPACN-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESFc1cc(F)cc(COc2cccc(Nc3nccc(-c4nccs4)n3)c2)c1
InChIInChI=1S/C20H14F2N4OS/c21-14-8-13(9-15(22)10-14)12-27-17-3-1-2-16(11-17)25-20-24-5-4-18(26-20)19-23-6-7-28-19/h1-11H,12H2,(H,24,25,26)
InChIKeyKKTOWLHEGSHPOR-UHFFFAOYSA-N
MW396.42 g/mol
LogP5.20
Rot. Bonds6

About N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine

N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine (PubChem CID 10222363) has the molecular formula C20H14F2N4OS and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
PubChem CID10222363
Molecular FormulaC20H14F2N4OS
Molecular Weight396.42 g/mol
Exact Mass396.09
IUPAC NameN-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESFc1cc(F)cc(COc2cccc(Nc3nccc(-c4nccs4)n3)c2)c1
InChIInChI=1S/C20H14F2N4OS/c21-14-8-13(9-15(22)10-14)12-27-17-3-1-2-16(11-17)25-20-24-5-4-18(26-20)19-23-6-7-28-19/h1-11H,12H2,(H,24,25,26)
InChIKeyKKTOWLHEGSHPOR-UHFFFAOYSA-N
XLogP5.20
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine (CID 10222363) is N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine is Fc1cc(F)cc(COc2cccc(Nc3nccc(-c4nccs4)n3)c2)c1.
What is the InChIKey of N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The InChIKey is KKTOWLHEGSHPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4OS/c21-14-8-13(9-15(22)10-14)12-27-17-3-1-2-16(11-17)25-20-24-5-4-18(26-20)19-23-6-7-28-19/h1-11H,12H2,(H,24,25,26).
What are the key properties of N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine has a molecular weight of 396.42 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 10222363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).