2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

C13H15N3O — CID 143029349

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESC=C/C=C(\C=C)c1nc2c(c(=O)[nH]1)CCNC2
InChIInChI=1S/C13H15N3O/c1-3-5-9(4-2)12-15-11-8-14-7-6-10(11)13(17)16-12/h3-5,14H,1-2,6-8H2,(H,15,16,17)/b9-5+
InChIKeyUNKDYTMXLHCNMH-WEVVVXLNSA-N
MW229.28 g/mol
LogP1.17
Rot. Bonds3

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 143029349) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID143029349
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESC=C/C=C(\C=C)c1nc2c(c(=O)[nH]1)CCNC2
InChIInChI=1S/C13H15N3O/c1-3-5-9(4-2)12-15-11-8-14-7-6-10(11)13(17)16-12/h3-5,14H,1-2,6-8H2,(H,15,16,17)/b9-5+
InChIKeyUNKDYTMXLHCNMH-WEVVVXLNSA-N
XLogP1.17
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-3-(2-piperazin-1-ylethyl)-pyrido[1,2-a]pyrimidin-4-one
CID 123531699
N-(2,7-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)butyramide
CID 16835720
2-Amino-3-ethyl-9-(methylamino)pyrido[1,2-a]pyrimidin-4-one
CID 117776026
2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 135741595
2-Ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136036455
2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136036456
2-prop-2-enyl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136460649
4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one
CID 145481585
2-(2-oxo-1,2-dihydro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136228129
2-propan-2-yl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136308271
2-cyclopropyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136312329
2-tert-butyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136328404

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 143029349) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is C=C/C=C(\C=C)c1nc2c(c(=O)[nH]1)CCNC2.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is UNKDYTMXLHCNMH-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H15N3O/c1-3-5-9(4-2)12-15-11-8-14-7-6-10(11)13(17)16-12/h3-5,14H,1-2,6-8H2,(H,15,16,17)/b9-5+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 229.28 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 143029349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).