2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine

C13H14F5N3O — CID 172891566

IUPAC2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine
SMILESCOC1(C(F)(F)F)CN(c2cc(C(F)F)nc(C3CC3)n2)C1
InChIInChI=1S/C13H14F5N3O/c1-22-12(13(16,17)18)5-21(6-12)9-4-8(10(14)15)19-11(20-9)7-2-3-7/h4,7,10H,2-3,5-6H2,1H3
InChIKeyWWYDEFRDWBXSET-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.06
Rot. Bonds4

About 2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine

2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine (PubChem CID 172891566) has the molecular formula C13H14F5N3O and a molecular weight of 323.27 g/mol. Its IUPAC name is 2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine
PubChem CID172891566
Molecular FormulaC13H14F5N3O
Molecular Weight323.27 g/mol
Exact Mass323.11
IUPAC Name2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine
SMILESCOC1(C(F)(F)F)CN(c2cc(C(F)F)nc(C3CC3)n2)C1
InChIInChI=1S/C13H14F5N3O/c1-22-12(13(16,17)18)5-21(6-12)9-4-8(10(14)15)19-11(20-9)7-2-3-7/h4,7,10H,2-3,5-6H2,1H3
InChIKeyWWYDEFRDWBXSET-UHFFFAOYSA-N
XLogP3.06
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Isopropyl-6-methyl-4-pyrimidinyl)morpholine
CID 3306908
4-(2-Isopropyl-6-methyl-4-pyrimidinyl)-2,6-dimethylmorpholine
CID 4317583
5-Fluoro-4-(3-methoxy-3-methylazetidin-1-yl)-2,6-dimethylpyrimidine
CID 126806706
1-[2-(Methoxymethyl)-6-methylpyrimidin-4-yl]-3-methylazetidin-3-ol
CID 136534887
6-methyl-N-(oxetan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 90245654
4-(2,2-Dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114564196
2-cyclopropyl-N,N-dipropyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 118907918
4-[4-(3,3-Difluoroazetidin-1-yl)-6-methylpyrimidin-2-yl]morpholine
CID 132023369
N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide
CID 139564069
2-Methyl-1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol
CID 174360828
2-[(1R)-2,2-difluoro-1-methoxycyclopropyl]-4,6-dimethylpyrimidine
CID 178787081
2,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
CID 55031775

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine?
The IUPAC name of 2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine (CID 172891566) is 2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine.
What is the SMILES notation for 2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine?
The canonical SMILES for 2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine is COC1(C(F)(F)F)CN(c2cc(C(F)F)nc(C3CC3)n2)C1.
What is the InChIKey of 2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine?
The InChIKey is WWYDEFRDWBXSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5N3O/c1-22-12(13(16,17)18)5-21(6-12)9-4-8(10(14)15)19-11(20-9)7-2-3-7/h4,7,10H,2-3,5-6H2,1H3.
What are the key properties of 2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine?
2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine has a molecular weight of 323.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(difluoromethyl)-6-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidine is sourced from PubChem (CID 172891566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).