(2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol

C15H21F3N4O2 — CID 178126812

IUPAC(2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol
SMILESC=CCCc1cc(N[C@H](C)C(=O)N2CCC2)ncn1.OC(F)(F)F
InChIInChI=1S/C14H20N4O.CHF3O/c1-3-4-6-12-9-13(16-10-15-12)17-11(2)14(19)18-7-5-8-18;2-1(3,4)5/h3,9-11H,1,4-8H2,2H3,(H,15,16,17);5H/t11-;/m1./s1
InChIKeyNGMOHKRXIHTTHX-RFVHGSKJSA-N
MW346.35 g/mol
LogP2.13
Rot. Bonds6

About (2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol

(2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol (PubChem CID 178126812) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol
PubChem CID178126812
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name(2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol
SMILESC=CCCc1cc(N[C@H](C)C(=O)N2CCC2)ncn1.OC(F)(F)F
InChIInChI=1S/C14H20N4O.CHF3O/c1-3-4-6-12-9-13(16-10-15-12)17-11(2)14(19)18-7-5-8-18;2-1(3,4)5/h3,9-11H,1,4-8H2,2H3,(H,15,16,17);5H/t11-;/m1./s1
InChIKeyNGMOHKRXIHTTHX-RFVHGSKJSA-N
XLogP2.13
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.13
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
3-[2-(6-Amino-2-methylpyrimidin-4-yl)azetidin-1-yl]propanamide
CID 110271697
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
3-{[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]amino}piperidin-2-one
CID 56866993
1-Methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]amino}methyl)pyrrolidin-2-one
CID 56867761
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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol (CID 178126812) is (2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol is C=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-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol?
The InChIKey is NGMOHKRXIHTTHX-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H20N4O.CHF3O/c1-3-4-6-12-9-13(16-10-15-12)17-11(2)14(19)18-7-5-8-18;2-1(3,4)5/h3,9-11H,1,4-8H2,2H3,(H,15,16,17);5H/t11-;/m1./s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol?
(2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol has a molecular weight of 346.35 g/mol, XLogP of 2.13, 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-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol is sourced from PubChem (CID 178126812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).