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

C22H29N3 — CID 143343144

IUPACN-[(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
SMILESC=C(C)C1=CC(C(=C)NCC2=CCC(C)=C(C)C=C2)=N/C(=C/C)N1C
InChIInChI=1S/C22H29N3/c1-8-22-24-20(13-21(15(2)3)25(22)7)18(6)23-14-19-11-9-16(4)17(5)10-12-19/h8-9,11-13,23H,2,6,10,14H2,1,3-5,7H3/b22-8-
InChIKeyQKJYMFNZJJQVEX-UYOCIXKTSA-N
MW335.50 g/mol
LogP5.02
Rot. Bonds5

About 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

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 (PubChem CID 143343144) has the molecular formula C22H29N3 and a molecular weight of 335.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID143343144
Molecular FormulaC22H29N3
Molecular Weight335.50 g/mol
Exact Mass335.24
IUPAC NameN-[(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
SMILESC=C(C)C1=CC(C(=C)NCC2=CCC(C)=C(C)C=C2)=N/C(=C/C)N1C
InChIInChI=1S/C22H29N3/c1-8-22-24-20(13-21(15(2)3)25(22)7)18(6)23-14-19-11-9-16(4)17(5)10-12-19/h8-9,11-13,23H,2,6,10,14H2,1,3-5,7H3/b22-8-
InChIKeyQKJYMFNZJJQVEX-UYOCIXKTSA-N
XLogP5.02
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine
CID 176561633
N,3-dimethyl-7-propan-2-ylimino-4-prop-1-en-2-ylcyclohepta-1,3,5-trien-1-amine
CID 123740090
(Z,2Z,3E)-N-but-1-en-2-yl-3-ethylidene-6-imino-N-methyl-2-propylidenehept-4-en-1-amine
CID 139504048
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
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
(2E)-6-but-1-en-2-yl-4-ethenyl-1-methyl-2-prop-2-enylidenepyrimidine;methanamine
CID 143343106
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
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
(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
2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile
CID 143346461

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 143343144) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C1=CC(C(=C)NCC2=CCC(C)=C(C)C=C2)=N/C(=C/C)N1C.
What is the InChIKey of 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?
The InChIKey is QKJYMFNZJJQVEX-UYOCIXKTSA-N. The full InChI is InChI=1S/C22H29N3/c1-8-22-24-20(13-21(15(2)3)25(22)7)18(6)23-14-19-11-9-16(4)17(5)10-12-19/h8-9,11-13,23H,2,6,10,14H2,1,3-5,7H3/b22-8-.
What are the key properties of 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?
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 has a molecular weight of 335.50 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143343144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).