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

C26H37N3 — CID 143343143

About 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

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 (PubChem CID 143343143) has the molecular formula C26H37N3 and a molecular weight of 391.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 143343143
• Molecular Formula: C26H37N3
• Molecular Weight: 391.60 g/mol
• Exact Mass: 391.30
• IUPAC Name: 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
• SMILES: C#C.C=C(C)C1=CC(C(=C)NCC2=CCC(C)=C(C)C=C2)=N/C(=C/C)N1C.CC
• InChI: InChI=1S/C22H29N3.C2H6.C2H2/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;2*1-2/h8-9,11-13,23H,2,6,10,14H2,1,3-5,7H3;1-2H3;1-2H/b22-8-
• InChIKey: CRYAAENHBUTUSL-VHWAHFDZSA-N
• XLogP: 6.30
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.60
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C#C.C=C(C)C1=CC(C(=C)NCC2=CCC(C)=C(C)C=C2)=N/C(=C/C)N1C.CC.

What is the InChIKey of 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?

The InChIKey is CRYAAENHBUTUSL-VHWAHFDZSA-N. The full InChI is InChI=1S/C22H29N3.C2H6.C2H2/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;2*1-2/h8-9,11-13,23H,2,6,10,14H2,1,3-5,7H3;1-2H3;1-2H/b22-8-;;.

What are the key properties of 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?

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 has a molecular weight of 391.60 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 143343143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).