acetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid

C36H46ClF3N8O4 — CID 165065974

IUPACacetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Cl.CC(=O)NCCC1CN(c2ncnc3cc(C)c(C)cc23)C1.Cc1cc2ncnc(N3CC(CCN)C3)c2cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O.C15H20N4.C2H3ClO.C2HF3O2/c1-11-6-15-16(7-12(11)2)19-10-20-17(15)21-8-14(9-21)4-5-18-13(3)22;1-10-5-13-14(6-11(10)2)17-9-18-15(13)19-7-12(8-19)3-4-16;1-2(3)4;3-2(4,5)1(6)7/h6-7,10,14H,4-5,8-9H2,1-3H3,(H,18,22);5-6,9,12H,3-4,7-8,16H2,1-2H3;1H3;(H,6,7)
InChIKeyHRABLWDMMGPOAH-UHFFFAOYSA-N
MW747.26 g/mol
LogP5.65
Rot. Bonds7

About acetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid

acetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 165065974) has the molecular formula C36H46ClF3N8O4 and a molecular weight of 747.26 g/mol. Its IUPAC name is acetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameacetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID165065974
Molecular FormulaC36H46ClF3N8O4
Molecular Weight747.26 g/mol
Exact Mass746.33
IUPAC Nameacetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Cl.CC(=O)NCCC1CN(c2ncnc3cc(C)c(C)cc23)C1.Cc1cc2ncnc(N3CC(CCN)C3)c2cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O.C15H20N4.C2H3ClO.C2HF3O2/c1-11-6-15-16(7-12(11)2)19-10-20-17(15)21-8-14(9-21)4-5-18-13(3)22;1-10-5-13-14(6-11(10)2)17-9-18-15(13)19-7-12(8-19)3-4-16;1-2(3)4;3-2(4,5)1(6)7/h6-7,10,14H,4-5,8-9H2,1-3H3,(H,18,22);5-6,9,12H,3-4,7-8,16H2,1-2H3;1H3;(H,6,7)
InChIKeyHRABLWDMMGPOAH-UHFFFAOYSA-N
XLogP5.65
TPSA167.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.26
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyclohexylazetidin-3-yl)-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide;N-[1-(4-cyclohexylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 118234875
1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8,9,10-tetrahydrobenzo[h]quinazolin-6-yl]piperidin-1-yl]ethanone
CID 156408136
1-[4-[4-[1-[3-Amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-7,8,9,10-tetrahydrobenzo[h]quinazolin-6-yl]piperidin-1-yl]ethanone
CID 156408137
1-[4-[7-[6-Amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
CID 162166405
2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]methanesulfonamide;methanesulfonyl chloride;2,2,2-trifluoroacetic acid
CID 165015060
N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[2-(trifluoromethylsulfonylamino)ethyl]azetidine-1-carboxylate;4-chloro-6,7-dimethylquinazoline;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;methane
CID 165097146
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]quinazolin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 175450659
1-[4-[4-Amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
CID 175450680
tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride
CID 159333933
3-(azetidin-3-yl)-N-hydroxypropanamide;4-chloro-6,7-dimethylquinazoline;3-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]-N-hydroxypropanamide
CID 165038513
4-Chloro-6,7-dimethylquinazoline;6,7-dimethyl-4-[3-methyl-3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-methyl-3-[2-(sulfamoylamino)ethyl]azetidine
CID 165089587
4-Chloro-6,7-dimethylquinazoline;[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]methylurea;piperidin-4-ylmethylurea
CID 167631082

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of acetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid (CID 165065974) is acetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for acetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for acetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Cl.CC(=O)NCCC1CN(c2ncnc3cc(C)c(C)cc23)C1.Cc1cc2ncnc(N3CC(CCN)C3)c2cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of acetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HRABLWDMMGPOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.C15H20N4.C2H3ClO.C2HF3O2/c1-11-6-15-16(7-12(11)2)19-10-20-17(15)21-8-14(9-21)4-5-18-13(3)22;1-10-5-13-14(6-11(10)2)17-9-18-15(13)19-7-12(8-19)3-4-16;1-2(3)4;3-2(4,5)1(6)7/h6-7,10,14H,4-5,8-9H2,1-3H3,(H,18,22);5-6,9,12H,3-4,7-8,16H2,1-2H3;1H3;(H,6,7).
What are the key properties of acetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid?
acetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 747.26 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 165065974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).