2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol

C12H16ClF3N4O — CID 107224053

IUPAC2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1
InChIInChI=1S/C12H16ClF3N4O/c13-11-17-9(12(14,15)16)8-10(18-11)20-3-1-2-19(4-5-20)6-7-21/h8,21H,1-7H2
InChIKeyLHOKSLMWKLNMBE-UHFFFAOYSA-N
MW324.73 g/mol
LogP1.65
Rot. Bonds3

About 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol

2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107224053) has the molecular formula C12H16ClF3N4O and a molecular weight of 324.73 g/mol. Its IUPAC name is 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol
PubChem CID107224053
Molecular FormulaC12H16ClF3N4O
Molecular Weight324.73 g/mol
Exact Mass324.10
IUPAC Name2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1
InChIInChI=1S/C12H16ClF3N4O/c13-11-17-9(12(14,15)16)8-10(18-11)20-3-1-2-19(4-5-20)6-7-21/h8,21H,1-7H2
InChIKeyLHOKSLMWKLNMBE-UHFFFAOYSA-N
XLogP1.65
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1-Trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol
CID 2738586
1-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 119103479
2-Ethyl-6-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]pyrimidine-4-carbonitrile
CID 132327376
2,2'-(6-Methyl-2-propylpyrimidin-4-yl)iminodiethanol
CID 89614
2-t-Butyl-4-[4-(3-hydroxypropyl)piperazin-1-yl]-6-trifluoromethyl pyrimidine
CID 18408602
1-[2-Chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 114562576
2-[[2-Methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-propylamino]ethanol
CID 134202137
(6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride
CID 134279321
(7S)-2-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde
CID 134279360
2-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane
CID 134279370
(3R)-4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 137550446
1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol
CID 168954029

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol (CID 107224053) is 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol is OCCN1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1.
What is the InChIKey of 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is LHOKSLMWKLNMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4O/c13-11-17-9(12(14,15)16)8-10(18-11)20-3-1-2-19(4-5-20)6-7-21/h8,21H,1-7H2.
What are the key properties of 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol?
2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 324.73 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107224053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).