2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one

C14H18N2O — CID 130369229

IUPAC2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one
SMILESC=C(/C=C\C=C/C)CCc1cnc(C)[nH]c1=O
InChIInChI=1S/C14H18N2O/c1-4-5-6-7-11(2)8-9-13-10-15-12(3)16-14(13)17/h4-7,10H,2,8-9H2,1,3H3,(H,15,16,17)/b5-4-,7-6-
InChIKeyZTIDWUDNHIGRHZ-RZSVFLSASA-N
MW230.31 g/mol
LogP2.70
Rot. Bonds5

About 2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one

2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one (PubChem CID 130369229) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one
PubChem CID130369229
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one
SMILESC=C(/C=C\C=C/C)CCc1cnc(C)[nH]c1=O
InChIInChI=1S/C14H18N2O/c1-4-5-6-7-11(2)8-9-13-10-15-12(3)16-14(13)17/h4-7,10H,2,8-9H2,1,3H3,(H,15,16,17)/b5-4-,7-6-
InChIKeyZTIDWUDNHIGRHZ-RZSVFLSASA-N
XLogP2.70
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.70
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 2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one (CID 130369229) is 2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one is C=C(/C=C\C=C/C)CCc1cnc(C)[nH]c1=O.
What is the InChIKey of 2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one?
The InChIKey is ZTIDWUDNHIGRHZ-RZSVFLSASA-N. The full InChI is InChI=1S/C14H18N2O/c1-4-5-6-7-11(2)8-9-13-10-15-12(3)16-14(13)17/h4-7,10H,2,8-9H2,1,3H3,(H,15,16,17)/b5-4-,7-6-.
What are the key properties of 2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one?
2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one has a molecular weight of 230.31 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4Z,6Z)-3-methylideneocta-4,6-dienyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 130369229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).