(2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine

C17H19F2N3O — CID 124968656

IUPAC(2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine
SMILESCc1cc([C@@H]2CN(Cc3ccc(F)c(F)c3)CCO2)nc(C)n1
InChIInChI=1S/C17H19F2N3O/c1-11-7-16(21-12(2)20-11)17-10-22(5-6-23-17)9-13-3-4-14(18)15(19)8-13/h3-4,7-8,17H,5-6,9-10H2,1-2H3/t17-/m0/s1
InChIKeyJCTBHLYAIFNORG-KRWDZBQOSA-N
MW319.36 g/mol
LogP2.95
Rot. Bonds3

About (2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine

(2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine (PubChem CID 124968656) has the molecular formula C17H19F2N3O and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine
PubChem CID124968656
Molecular FormulaC17H19F2N3O
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine
SMILESCc1cc([C@@H]2CN(Cc3ccc(F)c(F)c3)CCO2)nc(C)n1
InChIInChI=1S/C17H19F2N3O/c1-11-7-16(21-12(2)20-11)17-10-22(5-6-23-17)9-13-3-4-14(18)15(19)8-13/h3-4,7-8,17H,5-6,9-10H2,1-2H3/t17-/m0/s1
InChIKeyJCTBHLYAIFNORG-KRWDZBQOSA-N
XLogP2.95
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine?
The IUPAC name of (2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine (CID 124968656) is (2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine.
What is the SMILES notation for (2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine?
The canonical SMILES for (2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine is Cc1cc([C@@H]2CN(Cc3ccc(F)c(F)c3)CCO2)nc(C)n1.
What is the InChIKey of (2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine?
The InChIKey is JCTBHLYAIFNORG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19F2N3O/c1-11-7-16(21-12(2)20-11)17-10-22(5-6-23-17)9-13-3-4-14(18)15(19)8-13/h3-4,7-8,17H,5-6,9-10H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine?
(2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine has a molecular weight of 319.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3,4-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidin-4-yl)morpholine is sourced from PubChem (CID 124968656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).