6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine

C32H46N2 — CID 174363673

IUPAC6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine
SMILESC=CCC(/C=C/C1C=C([C@H](C=C)C(CCC(/C=C\C)=C/C)/C(C=C)=C/C)NC=N1)[C@@H](C=C)CC
InChIInChI=1S/C32H46N2/c1-9-17-25(11-3)19-22-31(27(14-6)15-7)30(16-8)32-23-29(33-24-34-32)21-20-28(18-10-2)26(12-4)13-5/h9-12,14-17,20-21,23-24,26,28-31H,2,4,6,8,13,18-19,22H2,1,3,5,7H3,(H,33,34)/b17-9-,21-20+,25-11+,27-15+/t26-,28?,29?,30+,31?/m0/s1
InChIKeyIKAASRHSHBHNQF-DIZYHVLLSA-N
MW458.73 g/mol
LogP8.68
Rot. Bonds16

About 6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine

6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine (PubChem CID 174363673) has the molecular formula C32H46N2 and a molecular weight of 458.73 g/mol. Its IUPAC name is 6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine
PubChem CID174363673
Molecular FormulaC32H46N2
Molecular Weight458.73 g/mol
Exact Mass458.37
IUPAC Name6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine
SMILESC=CCC(/C=C/C1C=C([C@H](C=C)C(CCC(/C=C\C)=C/C)/C(C=C)=C/C)NC=N1)[C@@H](C=C)CC
InChIInChI=1S/C32H46N2/c1-9-17-25(11-3)19-22-31(27(14-6)15-7)30(16-8)32-23-29(33-24-34-32)21-20-28(18-10-2)26(12-4)13-5/h9-12,14-17,20-21,23-24,26,28-31H,2,4,6,8,13,18-19,22H2,1,3,5,7H3,(H,33,34)/b17-9-,21-20+,25-11+,27-15+/t26-,28?,29?,30+,31?/m0/s1
InChIKeyIKAASRHSHBHNQF-DIZYHVLLSA-N
XLogP8.68
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine?
The IUPAC name of 6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine (CID 174363673) is 6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine.
What is the SMILES notation for 6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine?
The canonical SMILES for 6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine is C=CCC(/C=C/C1C=C([C@H](C=C)C(CCC(/C=C\C)=C/C)/C(C=C)=C/C)NC=N1)[C@@H](C=C)CC.
What is the InChIKey of 6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine?
The InChIKey is IKAASRHSHBHNQF-DIZYHVLLSA-N. The full InChI is InChI=1S/C32H46N2/c1-9-17-25(11-3)19-22-31(27(14-6)15-7)30(16-8)32-23-29(33-24-34-32)21-20-28(18-10-2)26(12-4)13-5/h9-12,14-17,20-21,23-24,26,28-31H,2,4,6,8,13,18-19,22H2,1,3,5,7H3,(H,33,34)/b17-9-,21-20+,25-11+,27-15+/t26-,28?,29?,30+,31?/m0/s1.
What are the key properties of 6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine?
6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine has a molecular weight of 458.73 g/mol, XLogP of 8.68, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine is sourced from PubChem (CID 174363673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).