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

C19H21N3O4 — CID 90621021

IUPAC(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCc3ncncc3C2)cc(OC)c1OC
InChIInChI=1S/C19H21N3O4/c1-24-16-8-13(9-17(25-2)19(16)26-3)4-5-18(23)22-7-6-15-14(11-22)10-20-12-21-15/h4-5,8-10,12H,6-7,11H2,1-3H3/b5-4+
InChIKeyVUPLHWRDAMNUTC-SNAWJCMRSA-N
MW355.39 g/mol
LogP2.10
Rot. Bonds5

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

(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 90621021) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID90621021
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCc3ncncc3C2)cc(OC)c1OC
InChIInChI=1S/C19H21N3O4/c1-24-16-8-13(9-17(25-2)19(16)26-3)4-5-18(23)22-7-6-15-14(11-22)10-20-12-21-15/h4-5,8-10,12H,6-7,11H2,1-3H3/b5-4+
InChIKeyVUPLHWRDAMNUTC-SNAWJCMRSA-N
XLogP2.10
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)but-2-en-1-one
CID 121145052
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CID 162851522
N-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525101
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(E)-1-(5-chloro-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 141352364
1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-(4-methoxyphenyl)ethanone
CID 90620879
1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-(4-methoxyphenoxy)ethanone
CID 90620979
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90587277
(E)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylprop-2-en-1-one
CID 154860830
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795178
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCc3ncncc3C2)cc(OC)c1OC.
What is the InChIKey of (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is VUPLHWRDAMNUTC-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-24-16-8-13(9-17(25-2)19(16)26-3)4-5-18(23)22-7-6-15-14(11-22)10-20-12-21-15/h4-5,8-10,12H,6-7,11H2,1-3H3/b5-4+.
What are the key properties of (E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 355.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90621021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).