acetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane

C40H70N4O — CID 176966668

IUPACacetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane
SMILESC#C.C/C=C(\N=C(C)C)C1CC1.CC.CC.CC.CCC.CCCc1cc(Nc2ncc(C(C)=O)c(C)n2)ccc1C(C)(C)C
InChIInChI=1S/C20H27N3O.C9H15N.C3H8.3C2H6.C2H2/c1-7-8-15-11-16(9-10-18(15)20(4,5)6)23-19-21-12-17(14(3)24)13(2)22-19;1-4-9(8-5-6-8)10-7(2)3;1-3-2;4*1-2/h9-12H,7-8H2,1-6H3,(H,21,22,23);4,8H,5-6H2,1-3H3;3H2,1-2H3;3*1-2H3;1-2H/b;9-4-;;;;;
InChIKeyLKTFTBGIFWGGFD-AQHMNPFASA-N
MW623.03 g/mol
LogP12.51
Rot. Bonds7

About acetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane

acetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane (PubChem CID 176966668) has the molecular formula C40H70N4O and a molecular weight of 623.03 g/mol. Its IUPAC name is acetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane.

Molecular Properties

Compound Nameacetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane
PubChem CID176966668
Molecular FormulaC40H70N4O
Molecular Weight623.03 g/mol
Exact Mass622.55
IUPAC Nameacetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane
SMILESC#C.C/C=C(\N=C(C)C)C1CC1.CC.CC.CC.CCC.CCCc1cc(Nc2ncc(C(C)=O)c(C)n2)ccc1C(C)(C)C
InChIInChI=1S/C20H27N3O.C9H15N.C3H8.3C2H6.C2H2/c1-7-8-15-11-16(9-10-18(15)20(4,5)6)23-19-21-12-17(14(3)24)13(2)22-19;1-4-9(8-5-6-8)10-7(2)3;1-3-2;4*1-2/h9-12H,7-8H2,1-6H3,(H,21,22,23);4,8H,5-6H2,1-3H3;3H2,1-2H3;3*1-2H3;1-2H/b;9-4-;;;;;
InChIKeyLKTFTBGIFWGGFD-AQHMNPFASA-N
XLogP12.51
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.03
LogP ≤ 512.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[1-[ethyl(methyl)amino]ethenyl]-N-(3-ethyl-4-propylphenyl)-4-methylpyrimidin-2-amine
CID 176966947
1-[2-(cyclopropylamino)-4-methylpyrimidin-5-yl]ethanone
CID 71668637
2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83182017
1-[2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-4-methylpyrimidin-5-yl]ethanone
CID 941014
2-(4-ethoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83181278
1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone
CID 62771539
1-[2-[(8-ethoxy-4-methylquinazolin-2-yl)amino]-4-methylpyrimidin-5-yl]ethanone
CID 16584499
1-[2-[3-(furan-2-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone
CID 137335001
1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone
CID 143902091
1-[4-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)pyrimidin-5-yl]ethanone
CID 135109399
1-[4-methyl-2-(oxan-3-ylmethylamino)pyrimidin-5-yl]ethanone
CID 135089444
1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane
CID 168902844

Frequently Asked Questions

What is the IUPAC name of acetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane?
The IUPAC name of acetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane (CID 176966668) is acetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane.
What is the SMILES notation for acetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane?
The canonical SMILES for acetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane is C#C.C/C=C(\N=C(C)C)C1CC1.CC.CC.CC.CCC.CCCc1cc(Nc2ncc(C(C)=O)c(C)n2)ccc1C(C)(C)C.
What is the InChIKey of acetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane?
The InChIKey is LKTFTBGIFWGGFD-AQHMNPFASA-N. The full InChI is InChI=1S/C20H27N3O.C9H15N.C3H8.3C2H6.C2H2/c1-7-8-15-11-16(9-10-18(15)20(4,5)6)23-19-21-12-17(14(3)24)13(2)22-19;1-4-9(8-5-6-8)10-7(2)3;1-3-2;4*1-2/h9-12H,7-8H2,1-6H3,(H,21,22,23);4,8H,5-6H2,1-3H3;3H2,1-2H3;3*1-2H3;1-2H/b;9-4-;;;;;.
What are the key properties of acetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane?
acetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane has a molecular weight of 623.03 g/mol, XLogP of 12.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[2-(4-tert-butyl-3-propylanilino)-4-methylpyrimidin-5-yl]ethanone;N-[(Z)-1-cyclopropylprop-1-enyl]propan-2-imine;ethane;propane is sourced from PubChem (CID 176966668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).