1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol

C16H24F4N4O2 — CID 178126507

IUPAC1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol
SMILESC/C=C/F.CCCc1cc(NCC(=O)N2CCC2)ncn1.OC(F)(F)F
InChIInChI=1S/C12H18N4O.C3H5F.CHF3O/c1-2-4-10-7-11(15-9-14-10)13-8-12(17)16-5-3-6-16;1-2-3-4;2-1(3,4)5/h7,9H,2-6,8H2,1H3,(H,13,14,15);2-3H,1H3;5H/b;3-2+;
InChIKeyVMSREXJNSKWFHF-VQSZBRBVSA-N
MW380.39 g/mol
LogP3.06
Rot. Bonds5

About 1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol

1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol (PubChem CID 178126507) has the molecular formula C16H24F4N4O2 and a molecular weight of 380.39 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol
PubChem CID178126507
Molecular FormulaC16H24F4N4O2
Molecular Weight380.39 g/mol
Exact Mass380.18
IUPAC Name1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol
SMILESC/C=C/F.CCCc1cc(NCC(=O)N2CCC2)ncn1.OC(F)(F)F
InChIInChI=1S/C12H18N4O.C3H5F.CHF3O/c1-2-4-10-7-11(15-9-14-10)13-8-12(17)16-5-3-6-16;1-2-3-4;2-1(3,4)5/h7,9H,2-6,8H2,1H3,(H,13,14,15);2-3H,1H3;5H/b;3-2+;
InChIKeyVMSREXJNSKWFHF-VQSZBRBVSA-N
XLogP3.06
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol with MolForge

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Related Compounds

N-(2-{[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]amino}ethyl)acetamide
CID 56917547
1-[2-[6-(Cyclopentylamino)-2-methylpyrimidin-4-yl]azetidin-1-yl]propan-1-one
CID 110271687
4-[6-(1-Acetylazetidin-2-yl)-2-methylpyrimidin-4-yl]piperazin-2-one
CID 110271803
2-{[6-(2-aminoethyl)pyrimidin-4-yl]amino}-N-(tert-butyl)acetamide
CID 56702333
4-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]piperazin-2-one
CID 56862186
N~2~-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-D-alaninamide
CID 56878331
N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56879401
2-[[4-ethyl-6-[[2-(methylamino)-2-oxoethyl]-propylamino]pyrimidin-2-yl]methyl-propylamino]-N-methylacetamide
CID 71850300
N-{trans-3-[6-(methylamino)pyrimidin-4-yl]cyclobutyl}-2-(4-methylpiperidin-1-yl)acetamide
CID 91798280
(2S)-N,N-dimethyl-2-[(2-methyl-6-propylpyrimidin-4-yl)amino]propanamide
CID 95126128
4-Ethyl-6-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid
CID 89686721
6-ethyl-N-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrimidin-4-amine
CID 90245073

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol?
The IUPAC name of 1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol (CID 178126507) is 1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol?
The canonical SMILES for 1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol is C/C=C/F.CCCc1cc(NCC(=O)N2CCC2)ncn1.OC(F)(F)F.
What is the InChIKey of 1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol?
The InChIKey is VMSREXJNSKWFHF-VQSZBRBVSA-N. The full InChI is InChI=1S/C12H18N4O.C3H5F.CHF3O/c1-2-4-10-7-11(15-9-14-10)13-8-12(17)16-5-3-6-16;1-2-3-4;2-1(3,4)5/h7,9H,2-6,8H2,1H3,(H,13,14,15);2-3H,1H3;5H/b;3-2+;.
What are the key properties of 1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol?
1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol has a molecular weight of 380.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol is sourced from PubChem (CID 178126507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).