acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine

C31H39N5 — CID 143344310

IUPACacetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine
SMILESC#C.C=C/C=C(\C=C(/C)CNC(=C)C1=NC(=C)N(/C(C)=C\C)C(C(=C)C)=C1)CNC1=C(N)C(=C)C1=C
InChIInChI=1S/C29H37N5.C2H2/c1-11-13-25(17-32-29-22(8)21(7)28(29)30)14-19(5)16-31-23(9)26-15-27(18(3)4)34(20(6)12-2)24(10)33-26;1-2/h11-15,31-32H,1,3,7-10,16-17,30H2,2,4-6H3;1-2H/b19-14+,20-12-,25-13+;
InChIKeyAVMWXNDIMNLTJB-BSUPJBNOSA-N
MW481.69 g/mol
LogP5.90
Rot. Bonds11

About acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine

acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine (PubChem CID 143344310) has the molecular formula C31H39N5 and a molecular weight of 481.69 g/mol. Its IUPAC name is acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine.

Molecular Properties

Compound Nameacetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine
PubChem CID143344310
Molecular FormulaC31H39N5
Molecular Weight481.69 g/mol
Exact Mass481.32
IUPAC Nameacetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine
SMILESC#C.C=C/C=C(\C=C(/C)CNC(=C)C1=NC(=C)N(/C(C)=C\C)C(C(=C)C)=C1)CNC1=C(N)C(=C)C1=C
InChIInChI=1S/C29H37N5.C2H2/c1-11-13-25(17-32-29-22(8)21(7)28(29)30)14-19(5)16-31-23(9)26-15-27(18(3)4)34(20(6)12-2)24(10)33-26;1-2/h11-15,31-32H,1,3,7-10,16-17,30H2,2,4-6H3;1-2H/b19-14+,20-12-,25-13+;
InChIKeyAVMWXNDIMNLTJB-BSUPJBNOSA-N
XLogP5.90
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.69
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine
CID 143722045
N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine
CID 142562233
ethene;(6E)-2-ethenyl-7-ethyl-N-[1-(1-methyl-2-propan-2-ylidene-6-prop-1-en-2-ylpyrimidin-4-yl)ethenyl]deca-3,6-dien-1-amine
CID 143341978
3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine
CID 143342498
4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene
CID 143342698
N,4-bis(ethenyl)-1-methyl-6-(2-methylprop-2-enyl)pyrimidin-2-imine;ethene;(2E,4Z)-2-ethyl-1-N,4-N,4-N,5-tetramethylocta-2,4,7-triene-1,4-diamine
CID 143342947
acetylene;N-[(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenamine;ethane
CID 143343143
(6E)-3-ethenyl-7-methyl-8-methylidene-N-[1-(1-methyl-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl)ethenyl]deca-3,6-dien-2-amine;prop-1-en-2-amine
CID 143345421
acetylene;(E)-(6-but-1-en-2-yl-4-ethenyl-1-methylpyrimidin-2-ylidene)methanamine
CID 143345879
(Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine
CID 143346983
(6E)-2-ethenyl-7-ethyl-N-[1-(1-methyl-2-propan-2-ylidene-6-prop-1-en-2-ylpyrimidin-4-yl)ethenyl]deca-3,6-dien-1-amine
CID 143341979
4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine
CID 143342699

Frequently Asked Questions

What is the IUPAC name of acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine?
The IUPAC name of acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine (CID 143344310) is acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine.
What is the SMILES notation for acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine?
The canonical SMILES for acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine is C#C.C=C/C=C(\C=C(/C)CNC(=C)C1=NC(=C)N(/C(C)=C\C)C(C(=C)C)=C1)CNC1=C(N)C(=C)C1=C.
What is the InChIKey of acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine?
The InChIKey is AVMWXNDIMNLTJB-BSUPJBNOSA-N. The full InChI is InChI=1S/C29H37N5.C2H2/c1-11-13-25(17-32-29-22(8)21(7)28(29)30)14-19(5)16-31-23(9)26-15-27(18(3)4)34(20(6)12-2)24(10)33-26;1-2/h11-15,31-32H,1,3,7-10,16-17,30H2,2,4-6H3;1-2H/b19-14+,20-12-,25-13+;.
What are the key properties of acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine?
acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine has a molecular weight of 481.69 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine is sourced from PubChem (CID 143344310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).