oxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid

C16H21F3N4O4 — CID 154889934

IUPACoxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCO1)N1CCCN(c2ncccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2.C2HF3O2/c19-13(12-4-1-11-20-12)17-7-3-8-18(10-9-17)14-15-5-2-6-16-14;3-2(4,5)1(6)7/h2,5-6,12H,1,3-4,7-11H2;(H,6,7)
InChIKeyQLOGZHINPAGWCJ-UHFFFAOYSA-N
MW390.36 g/mol
LogP1.33
Rot. Bonds2

About oxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid

oxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154889934) has the molecular formula C16H21F3N4O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is oxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameoxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154889934
Molecular FormulaC16H21F3N4O4
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Nameoxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCO1)N1CCCN(c2ncccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2.C2HF3O2/c19-13(12-4-1-11-20-12)17-7-3-8-18(10-9-17)14-15-5-2-6-16-14;3-2(4,5)1(6)7/h2,5-6,12H,1,3-4,7-11H2;(H,6,7)
InChIKeyQLOGZHINPAGWCJ-UHFFFAOYSA-N
XLogP1.33
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Oxolan-2-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2932528
2-Cyclopentyloxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 56788397
2-Ethoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118743211
(2S)-N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyloxolane-2-carboxamide
CID 128185081
2-[4-(Oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154886902
[(2S)-oxolan-2-yl]-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 155823506
(8-Pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155829222
1-(11-Pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155834027
Oxolan-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844651
[(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155850159
Oxolan-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155855600
2-Methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155859937

Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of oxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 154889934) is oxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for oxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for oxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCCO1)N1CCCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of oxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QLOGZHINPAGWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2.C2HF3O2/c19-13(12-4-1-11-20-12)17-7-3-8-18(10-9-17)14-15-5-2-6-16-14;3-2(4,5)1(6)7/h2,5-6,12H,1,3-4,7-11H2;(H,6,7).
What are the key properties of oxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid?
oxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 390.36 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).