2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine

C18H21F2N3O3S — CID 156749594

IUPAC2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine
SMILESCOc1ccc(COc2cc(N3CCOC(C(F)F)C3)nc(SC)n2)cc1
InChIInChI=1S/C18H21F2N3O3S/c1-24-13-5-3-12(4-6-13)11-26-16-9-15(21-18(22-16)27-2)23-7-8-25-14(10-23)17(19)20/h3-6,9,14,17H,7-8,10-11H2,1-2H3
InChIKeyMULIUJQTENPGQN-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.26
Rot. Bonds7

About 2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine

2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine (PubChem CID 156749594) has the molecular formula C18H21F2N3O3S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine
PubChem CID156749594
Molecular FormulaC18H21F2N3O3S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine
SMILESCOc1ccc(COc2cc(N3CCOC(C(F)F)C3)nc(SC)n2)cc1
InChIInChI=1S/C18H21F2N3O3S/c1-24-13-5-3-12(4-6-13)11-26-16-9-15(21-18(22-16)27-2)23-7-8-25-14(10-23)17(19)20/h3-6,9,14,17H,7-8,10-11H2,1-2H3
InChIKeyMULIUJQTENPGQN-UHFFFAOYSA-N
XLogP3.26
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine?
The IUPAC name of 2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine (CID 156749594) is 2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine.
What is the SMILES notation for 2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine?
The canonical SMILES for 2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine is COc1ccc(COc2cc(N3CCOC(C(F)F)C3)nc(SC)n2)cc1.
What is the InChIKey of 2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine?
The InChIKey is MULIUJQTENPGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3S/c1-24-13-5-3-12(4-6-13)11-26-16-9-15(21-18(22-16)27-2)23-7-8-25-14(10-23)17(19)20/h3-6,9,14,17H,7-8,10-11H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine?
2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine has a molecular weight of 397.45 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine is sourced from PubChem (CID 156749594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).