(Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile

C31H42N4 — CID 143346727

IUPAC(Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile
SMILESC=C(C)C1=CC(C(=C)NCCC#CC/C(C(=C)CC(C)(C)C)=C(/C)CC)=NC(=C)N1/C(C#N)=C\C
InChIInChI=1S/C31H42N4/c1-12-23(5)28(24(6)20-31(9,10)11)17-15-14-16-18-33-25(7)29-19-30(22(3)4)35(26(8)34-29)27(13-2)21-32/h13,19,33H,3,6-8,12,16-18,20H2,1-2,4-5,9-11H3/b27-13-,28-23+
InChIKeyCTDUBUZPXWQCTE-NVVPROCESA-N
MW470.71 g/mol
LogP7.71
Rot. Bonds10

About (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile

(Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile (PubChem CID 143346727) has the molecular formula C31H42N4 and a molecular weight of 470.71 g/mol. Its IUPAC name is (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile
PubChem CID143346727
Molecular FormulaC31H42N4
Molecular Weight470.71 g/mol
Exact Mass470.34
IUPAC Name(Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile
SMILESC=C(C)C1=CC(C(=C)NCCC#CC/C(C(=C)CC(C)(C)C)=C(/C)CC)=NC(=C)N1/C(C#N)=C\C
InChIInChI=1S/C31H42N4/c1-12-23(5)28(24(6)20-31(9,10)11)17-15-14-16-18-33-25(7)29-19-30(22(3)4)35(26(8)34-29)27(13-2)21-32/h13,19,33H,3,6-8,12,16-18,20H2,1-2,4-5,9-11H3/b27-13-,28-23+
InChIKeyCTDUBUZPXWQCTE-NVVPROCESA-N
XLogP7.71
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.71
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile with MolForge

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Related Compounds

(Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane
CID 143346726
(Z,6E)-6-but-3-en-2-ylidene-N-[1-[(2E)-1-ethyl-2-(methylaminomethylidene)-6-prop-1-en-2-ylpyrimidin-4-yl]ethenyl]-9,9-dimethyl-7-methylidenedec-4-en-2-amine
CID 143344959

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile?
The IUPAC name of (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile (CID 143346727) is (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile?
The canonical SMILES for (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile is C=C(C)C1=CC(C(=C)NCCC#CC/C(C(=C)CC(C)(C)C)=C(/C)CC)=NC(=C)N1/C(C#N)=C\C.
What is the InChIKey of (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile?
The InChIKey is CTDUBUZPXWQCTE-NVVPROCESA-N. The full InChI is InChI=1S/C31H42N4/c1-12-23(5)28(24(6)20-31(9,10)11)17-15-14-16-18-33-25(7)29-19-30(22(3)4)35(26(8)34-29)27(13-2)21-32/h13,19,33H,3,6-8,12,16-18,20H2,1-2,4-5,9-11H3/b27-13-,28-23+.
What are the key properties of (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile?
(Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile has a molecular weight of 470.71 g/mol, XLogP of 7.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile is sourced from PubChem (CID 143346727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).