6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine

C20H25N3 — CID 143645901

IUPAC6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine
SMILESC=Cc1ncnc(NC(/C=C\C=C/C)=C/C)c1/C=C\C(C)C=C
InChIInChI=1S/C20H25N3/c1-6-10-11-12-17(8-3)23-20-18(14-13-16(5)7-2)19(9-4)21-15-22-20/h6-16H,2,4H2,1,3,5H3,(H,21,22,23)/b10-6-,12-11-,14-13-,17-8+
InChIKeyIPMOASCNJBPSDA-QUZVORMHSA-N
MW307.44 g/mol
LogP5.40
Rot. Bonds8

About 6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine

6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine (PubChem CID 143645901) has the molecular formula C20H25N3 and a molecular weight of 307.44 g/mol. Its IUPAC name is 6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine
PubChem CID143645901
Molecular FormulaC20H25N3
Molecular Weight307.44 g/mol
Exact Mass307.20
IUPAC Name6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine
SMILESC=Cc1ncnc(NC(/C=C\C=C/C)=C/C)c1/C=C\C(C)C=C
InChIInChI=1S/C20H25N3/c1-6-10-11-12-17(8-3)23-20-18(14-13-16(5)7-2)19(9-4)21-15-22-20/h6-16H,2,4H2,1,3,5H3,(H,21,22,23)/b10-6-,12-11-,14-13-,17-8+
InChIKeyIPMOASCNJBPSDA-QUZVORMHSA-N
XLogP5.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine?
The IUPAC name of 6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine (CID 143645901) is 6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine?
The canonical SMILES for 6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine is C=Cc1ncnc(NC(/C=C\C=C/C)=C/C)c1/C=C\C(C)C=C.
What is the InChIKey of 6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine?
The InChIKey is IPMOASCNJBPSDA-QUZVORMHSA-N. The full InChI is InChI=1S/C20H25N3/c1-6-10-11-12-17(8-3)23-20-18(14-13-16(5)7-2)19(9-4)21-15-22-20/h6-16H,2,4H2,1,3,5H3,(H,21,22,23)/b10-6-,12-11-,14-13-,17-8+.
What are the key properties of 6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine?
6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine has a molecular weight of 307.44 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-5-[(1Z)-3-methylpenta-1,4-dienyl]-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 143645901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).