3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one

C16H19N3O — CID 134389861

IUPAC3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESC/C=C\C(=C/C=C/n1cc2cc(C)[nH]c2nc1=O)CC
InChIInChI=1S/C16H19N3O/c1-4-7-13(5-2)8-6-9-19-11-14-10-12(3)17-15(14)18-16(19)20/h4,6-11H,5H2,1-3H3,(H,17,18,20)/b7-4-,9-6+,13-8-
InChIKeyAXHQELJNCBPUNR-FATHVWFQSA-N
MW269.35 g/mol
LogP3.42
Rot. Bonds4

About 3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 134389861) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID134389861
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESC/C=C\C(=C/C=C/n1cc2cc(C)[nH]c2nc1=O)CC
InChIInChI=1S/C16H19N3O/c1-4-7-13(5-2)8-6-9-19-11-14-10-12(3)17-15(14)18-16(19)20/h4,6-11H,5H2,1-3H3,(H,17,18,20)/b7-4-,9-6+,13-8-
InChIKeyAXHQELJNCBPUNR-FATHVWFQSA-N
XLogP3.42
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 134389861) is 3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one is C/C=C\C(=C/C=C/n1cc2cc(C)[nH]c2nc1=O)CC.
What is the InChIKey of 3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is AXHQELJNCBPUNR-FATHVWFQSA-N. The full InChI is InChI=1S/C16H19N3O/c1-4-7-13(5-2)8-6-9-19-11-14-10-12(3)17-15(14)18-16(19)20/h4,6-11H,5H2,1-3H3,(H,17,18,20)/b7-4-,9-6+,13-8-.
What are the key properties of 3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 269.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 134389861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).