6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine

C20H34N2 — CID 169233229

IUPAC6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine
SMILESCCC1=C(C)C(/C=C(/C=C\C=C(C)C)C(C)C)N(C)C(C)N1
InChIInChI=1S/C20H34N2/c1-9-19-16(6)20(22(8)17(7)21-19)13-18(15(4)5)12-10-11-14(2)3/h10-13,15,17,20-21H,9H2,1-8H3/b12-10-,18-13-
InChIKeyPOKXVDGSTJRJTD-GDMZXUIRSA-N
MW302.51 g/mol
LogP5.02
Rot. Bonds5

About 6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine

6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine (PubChem CID 169233229) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine.

Molecular Properties

Compound Name6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine
PubChem CID169233229
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine
SMILESCCC1=C(C)C(/C=C(/C=C\C=C(C)C)C(C)C)N(C)C(C)N1
InChIInChI=1S/C20H34N2/c1-9-19-16(6)20(22(8)17(7)21-19)13-18(15(4)5)12-10-11-14(2)3/h10-13,15,17,20-21H,9H2,1-8H3/b12-10-,18-13-
InChIKeyPOKXVDGSTJRJTD-GDMZXUIRSA-N
XLogP5.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine?
The IUPAC name of 6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine (CID 169233229) is 6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine.
What is the SMILES notation for 6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine?
The canonical SMILES for 6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine is CCC1=C(C)C(/C=C(/C=C\C=C(C)C)C(C)C)N(C)C(C)N1.
What is the InChIKey of 6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine?
The InChIKey is POKXVDGSTJRJTD-GDMZXUIRSA-N. The full InChI is InChI=1S/C20H34N2/c1-9-19-16(6)20(22(8)17(7)21-19)13-18(15(4)5)12-10-11-14(2)3/h10-13,15,17,20-21H,9H2,1-8H3/b12-10-,18-13-.
What are the key properties of 6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine?
6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine has a molecular weight of 302.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,3,5-trimethyl-4-[(1E,3Z)-6-methyl-2-propan-2-ylhepta-1,3,5-trienyl]-2,4-dihydro-1H-pyrimidine is sourced from PubChem (CID 169233229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).