(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol

C18H27F5N4O2 — CID 178126765

IUPAC(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol
SMILESC/C=C/C(F)F.CCCc1cc(N[C@H](C)C(=O)N2CCC2)ncn1.OC(F)(F)F
InChIInChI=1S/C13H20N4O.C4H6F2.CHF3O/c1-3-5-11-8-12(15-9-14-11)16-10(2)13(18)17-6-4-7-17;1-2-3-4(5)6;2-1(3,4)5/h8-10H,3-7H2,1-2H3,(H,14,15,16);2-4H,1H3;5H/b;3-2+;/t10-;;/m1../s1
InChIKeyBMXXUPRLBMOVJM-JVUQUFBMSA-N
MW426.43 g/mol
LogP3.79
Rot. Bonds6

About (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol

(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol (PubChem CID 178126765) has the molecular formula C18H27F5N4O2 and a molecular weight of 426.43 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol
PubChem CID178126765
Molecular FormulaC18H27F5N4O2
Molecular Weight426.43 g/mol
Exact Mass426.21
IUPAC Name(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol
SMILESC/C=C/C(F)F.CCCc1cc(N[C@H](C)C(=O)N2CCC2)ncn1.OC(F)(F)F
InChIInChI=1S/C13H20N4O.C4H6F2.CHF3O/c1-3-5-11-8-12(15-9-14-11)16-10(2)13(18)17-6-4-7-17;1-2-3-4(5)6;2-1(3,4)5/h8-10H,3-7H2,1-2H3,(H,14,15,16);2-4H,1H3;5H/b;3-2+;/t10-;;/m1../s1
InChIKeyBMXXUPRLBMOVJM-JVUQUFBMSA-N
XLogP3.79
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
Pyrrolidin-1-yl-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-yl]methanone
CID 56884515
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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol (CID 178126765) is (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol is C/C=C/C(F)F.CCCc1cc(N[C@H](C)C(=O)N2CCC2)ncn1.OC(F)(F)F.
What is the InChIKey of (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol?
The InChIKey is BMXXUPRLBMOVJM-JVUQUFBMSA-N. The full InChI is InChI=1S/C13H20N4O.C4H6F2.CHF3O/c1-3-5-11-8-12(15-9-14-11)16-10(2)13(18)17-6-4-7-17;1-2-3-4(5)6;2-1(3,4)5/h8-10H,3-7H2,1-2H3,(H,14,15,16);2-4H,1H3;5H/b;3-2+;/t10-;;/m1../s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol?
(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol has a molecular weight of 426.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol is sourced from PubChem (CID 178126765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).