2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C13H16ClF3N4 — CID 114562594

IUPAC2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)c1cc(N2CCCN3CCCC3C2)nc(Cl)n1
InChIInChI=1S/C13H16ClF3N4/c14-12-18-10(13(15,16)17)7-11(19-12)21-6-2-5-20-4-1-3-9(20)8-21/h7,9H,1-6,8H2
InChIKeyKIGJXLROHBHDFP-UHFFFAOYSA-N
MW320.75 g/mol
LogP2.82
Rot. Bonds1

About 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 114562594) has the molecular formula C13H16ClF3N4 and a molecular weight of 320.75 g/mol. Its IUPAC name is 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID114562594
Molecular FormulaC13H16ClF3N4
Molecular Weight320.75 g/mol
Exact Mass320.10
IUPAC Name2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)c1cc(N2CCCN3CCCC3C2)nc(Cl)n1
InChIInChI=1S/C13H16ClF3N4/c14-12-18-10(13(15,16)17)7-11(19-12)21-6-2-5-20-4-1-3-9(20)8-21/h7,9H,1-6,8H2
InChIKeyKIGJXLROHBHDFP-UHFFFAOYSA-N
XLogP2.82
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(4-cyclopropylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 114562342
1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-N,N-dimethylpiperidin-3-amine
CID 114562722
3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 114562738
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114565467
2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 114562432
2-chloro-4-(trifluoromethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 114562711
4-(4-tert-butylpiperidin-1-yl)-2-chloro-6-(trifluoromethyl)pyrimidine
CID 114562532
1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 114562285
[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]hydrazine
CID 102720895
2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79923127
2-(6-chloro-2-methylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78918766
2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 113378870

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 114562594) is 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is FC(F)(F)c1cc(N2CCCN3CCCC3C2)nc(Cl)n1.
What is the InChIKey of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is KIGJXLROHBHDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N4/c14-12-18-10(13(15,16)17)7-11(19-12)21-6-2-5-20-4-1-3-9(20)8-21/h7,9H,1-6,8H2.
What are the key properties of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 320.75 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 114562594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).