[2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol

C12H14ClF2N3O2 — CID 167344110

IUPAC[2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol
SMILESCOc1nc(Cl)cc(N2CC3(C(F)F)CC2(CO)C3)n1
InChIInChI=1S/C12H14ClF2N3O2/c1-20-10-16-7(13)2-8(17-10)18-5-11(9(14)15)3-12(18,4-11)6-19/h2,9,19H,3-6H2,1H3
InChIKeyWGHMXRHAHIKBQW-UHFFFAOYSA-N
MW305.71 g/mol
LogP1.74
Rot. Bonds4

About [2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol

[2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol (PubChem CID 167344110) has the molecular formula C12H14ClF2N3O2 and a molecular weight of 305.71 g/mol. Its IUPAC name is [2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol.

Molecular Properties

Compound Name[2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol
PubChem CID167344110
Molecular FormulaC12H14ClF2N3O2
Molecular Weight305.71 g/mol
Exact Mass305.07
IUPAC Name[2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol
SMILESCOc1nc(Cl)cc(N2CC3(C(F)F)CC2(CO)C3)n1
InChIInChI=1S/C12H14ClF2N3O2/c1-20-10-16-7(13)2-8(17-10)18-5-11(9(14)15)3-12(18,4-11)6-19/h2,9,19H,3-6H2,1H3
InChIKeyWGHMXRHAHIKBQW-UHFFFAOYSA-N
XLogP1.74
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-methylamino]-3-methylbutan-1-ol
CID 152877406
2-(6-Chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane
CID 156704482
[2-(2,6-Dichloropyrimidin-4-yl)-4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl]methanol
CID 156704493
[1-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 113875231
2-[1-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
CID 113875387
[1-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylpyrrolidin-2-yl]methanol
CID 113875389
(1-(6-Chloropyrimidin-4-yl)-4,4-difluoropyrrolidin-2-yl)methanol
CID 121204086
(1-(6-Chloro-2-methylpyrimidin-4-yl)-4,4-difluoropyrrolidin-2-yl)methanol
CID 121204087
[(2R)-1-(6-chloro-2-methylpyrimidin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol
CID 129353137
[(2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol
CID 129353138
[(2S)-1-(6-chloropyrimidin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol
CID 129500625
[(2R)-1-(6-chloropyrimidin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol
CID 129500626

Frequently Asked Questions

What is the IUPAC name of [2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol?
The IUPAC name of [2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol (CID 167344110) is [2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol.
What is the SMILES notation for [2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol?
The canonical SMILES for [2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol is COc1nc(Cl)cc(N2CC3(C(F)F)CC2(CO)C3)n1.
What is the InChIKey of [2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol?
The InChIKey is WGHMXRHAHIKBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2N3O2/c1-20-10-16-7(13)2-8(17-10)18-5-11(9(14)15)3-12(18,4-11)6-19/h2,9,19H,3-6H2,1H3.
What are the key properties of [2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol?
[2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol has a molecular weight of 305.71 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-chloro-2-methoxypyrimidin-4-yl)-4-(difluoromethyl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol is sourced from PubChem (CID 167344110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).