2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one

C18H15N3O2 — CID 163691894

IUPAC2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESC=c1ccc(Oc2nc3cnccc3c(=O)[nH]2)c/c1=C/C=C\C
InChIInChI=1S/C18H15N3O2/c1-3-4-5-13-10-14(7-6-12(13)2)23-18-20-16-11-19-9-8-15(16)17(22)21-18/h3-11H,2H2,1H3,(H,20,21,22)/b4-3-,13-5-
InChIKeyJTQVNFMLAWRJMR-OFNQYZMLSA-N
MW305.34 g/mol
LogP1.88
Rot. Bonds3

About 2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 163691894) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID163691894
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESC=c1ccc(Oc2nc3cnccc3c(=O)[nH]2)c/c1=C/C=C\C
InChIInChI=1S/C18H15N3O2/c1-3-4-5-13-10-14(7-6-12(13)2)23-18-20-16-11-19-9-8-15(16)17(22)21-18/h3-11H,2H2,1H3,(H,20,21,22)/b4-3-,13-5-
InChIKeyJTQVNFMLAWRJMR-OFNQYZMLSA-N
XLogP1.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one (CID 163691894) is 2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one is C=c1ccc(Oc2nc3cnccc3c(=O)[nH]2)c/c1=C/C=C\C.
What is the InChIKey of 2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JTQVNFMLAWRJMR-OFNQYZMLSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-3-4-5-13-10-14(7-6-12(13)2)23-18-20-16-11-19-9-8-15(16)17(22)21-18/h3-11H,2H2,1H3,(H,20,21,22)/b4-3-,13-5-.
What are the key properties of 2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 305.34 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 163691894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).