(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one

C11H13N3O — CID 121145052

IUPAC(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCc2ncncc2C1
InChIInChI=1S/C11H13N3O/c1-2-3-11(15)14-5-4-10-9(7-14)6-12-8-13-10/h2-3,6,8H,4-5,7H2,1H3/b3-2+
InChIKeyOHOWRGHRAXWTIY-NSCUHMNNSA-N
MW203.25 g/mol
LogP0.94
Rot. Bonds1

About (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one

(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one (PubChem CID 121145052) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one
PubChem CID121145052
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCc2ncncc2C1
InChIInChI=1S/C11H13N3O/c1-2-3-11(15)14-5-4-10-9(7-14)6-12-8-13-10/h2-3,6,8H,4-5,7H2,1H3/b3-2+
InChIKeyOHOWRGHRAXWTIY-NSCUHMNNSA-N
XLogP0.94
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90621021
1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-ethoxyethanone
CID 90620861
1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one
CID 171323291
N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 121183340
(4-bromophenyl)-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 90621009
7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-(4-fluorophenyl)methanone
CID 90620866
6-iodo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 126687707
3-[2-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
CID 90621036
1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-(4-methoxyphenoxy)ethanone
CID 90620979
2-cyclohexyl-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 90621003
1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-(4-methoxyphenyl)ethanone
CID 90620879
2-(4-chlorophenyl)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 90620885

Frequently Asked Questions

What is the IUPAC name of (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one (CID 121145052) is (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one is C/C=C/C(=O)N1CCc2ncncc2C1.
What is the InChIKey of (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one?
The InChIKey is OHOWRGHRAXWTIY-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H13N3O/c1-2-3-11(15)14-5-4-10-9(7-14)6-12-8-13-10/h2-3,6,8H,4-5,7H2,1H3/b3-2+.
What are the key properties of (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one?
(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one has a molecular weight of 203.25 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one is sourced from PubChem (CID 121145052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).