(2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine

C13H16ClF2N3O — CID 144739983

IUPAC(2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine
SMILESC[C@H]1CN(c2cc(Cl)nc(C3CC(F)(F)C3)n2)CCO1
InChIInChI=1S/C13H16ClF2N3O/c1-8-7-19(2-3-20-8)11-4-10(14)17-12(18-11)9-5-13(15,16)6-9/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1
InChIKeyLSKBGCLEFFHWNS-QMMMGPOBSA-N
MW303.74 g/mol
LogP2.87
Rot. Bonds2

About (2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine

(2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine (PubChem CID 144739983) has the molecular formula C13H16ClF2N3O and a molecular weight of 303.74 g/mol. Its IUPAC name is (2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine.

Molecular Properties

Compound Name(2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine
PubChem CID144739983
Molecular FormulaC13H16ClF2N3O
Molecular Weight303.74 g/mol
Exact Mass303.09
IUPAC Name(2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine
SMILESC[C@H]1CN(c2cc(Cl)nc(C3CC(F)(F)C3)n2)CCO1
InChIInChI=1S/C13H16ClF2N3O/c1-8-7-19(2-3-20-8)11-4-10(14)17-12(18-11)9-5-13(15,16)6-9/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1
InChIKeyLSKBGCLEFFHWNS-QMMMGPOBSA-N
XLogP2.87
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N,N-dimethyl-6-morpholino-2-pyrimidinamine
CID 3424209
4-(6-Chloro-2-trifluoromethylpyrimidin-4-yl)morpholine
CID 46738256
[1-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanol
CID 106766891
(1S,4S)-5-(6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 117688550
(1S,4S)-5-(6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 117688553
(1S,4S)-5-(6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)-pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 118876406
(1S,4S)-5-(6-chloro-2-((2,2-difluorocyclopropyl)methyl)-pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 118876417
5-[6-Chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 123600342
5-[6-Chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 123871750
(3R)-4-[4-chloro-6-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 132005438
4-[4-Chloro-6-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 132008315
4-[4-Chloro-6-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]morpholine
CID 132008321

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine?
The IUPAC name of (2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine (CID 144739983) is (2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine.
What is the SMILES notation for (2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine?
The canonical SMILES for (2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine is C[C@H]1CN(c2cc(Cl)nc(C3CC(F)(F)C3)n2)CCO1.
What is the InChIKey of (2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine?
The InChIKey is LSKBGCLEFFHWNS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16ClF2N3O/c1-8-7-19(2-3-20-8)11-4-10(14)17-12(18-11)9-5-13(15,16)6-9/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine?
(2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine has a molecular weight of 303.74 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine is sourced from PubChem (CID 144739983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).