(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine

C16H17ClFN3O — CID 124962421

IUPAC(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine
SMILESCc1nccc([C@@H]2CN(Cc3ccc(F)cc3Cl)CCO2)n1
InChIInChI=1S/C16H17ClFN3O/c1-11-19-5-4-15(20-11)16-10-21(6-7-22-16)9-12-2-3-13(18)8-14(12)17/h2-5,8,16H,6-7,9-10H2,1H3/t16-/m0/s1
InChIKeyHIXBIDNGSWGOKZ-INIZCTEOSA-N
MW321.78 g/mol
LogP3.15
Rot. Bonds3

About (2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine

(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine (PubChem CID 124962421) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is (2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine
PubChem CID124962421
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC Name(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine
SMILESCc1nccc([C@@H]2CN(Cc3ccc(F)cc3Cl)CCO2)n1
InChIInChI=1S/C16H17ClFN3O/c1-11-19-5-4-15(20-11)16-10-21(6-7-22-16)9-12-2-3-13(18)8-14(12)17/h2-5,8,16H,6-7,9-10H2,1H3/t16-/m0/s1
InChIKeyHIXBIDNGSWGOKZ-INIZCTEOSA-N
XLogP3.15
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholine
CID 97316109
2-(2-methylpyrimidin-4-yl)-4-(1H-pyrazol-5-ylmethyl)morpholine
CID 110112074
(2R)-4-(cyclopropylmethyl)-2-(2-methylpyrimidin-4-yl)morpholine
CID 95843145
4-[(2-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)morpholine
CID 81214267
(2S)-2-(2-methylpyrimidin-4-yl)-4-[(4-methylsulfonylphenyl)methyl]morpholine
CID 124990207
(2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
CID 99827008
2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]morpholine
CID 81213276
2-[[(2S)-2-(2-chloro-4-fluorophenyl)morpholin-4-yl]methyl]pyrimidin-4-amine
CID 124619849
(2R)-4-[3-(2-fluorophenoxy)propyl]-2-(2-methylpyrimidin-4-yl)morpholine
CID 124965856
2-(5-methylpyrazin-2-yl)-4-[(2-methylpyrimidin-4-yl)methyl]morpholine
CID 110103266
2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid
CID 110097235
(2R)-2-(2-chloro-4-fluorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholine
CID 124619828

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine?
The IUPAC name of (2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine (CID 124962421) is (2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine.
What is the SMILES notation for (2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine?
The canonical SMILES for (2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine is Cc1nccc([C@@H]2CN(Cc3ccc(F)cc3Cl)CCO2)n1.
What is the InChIKey of (2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine?
The InChIKey is HIXBIDNGSWGOKZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c1-11-19-5-4-15(20-11)16-10-21(6-7-22-16)9-12-2-3-13(18)8-14(12)17/h2-5,8,16H,6-7,9-10H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine?
(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine has a molecular weight of 321.78 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine is sourced from PubChem (CID 124962421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).