6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione

C18H21N5O5 — CID 4084792

IUPAC6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
SMILESCOc1cccc(C=CC(=O)N2CCN(c3n[nH]c(=O)[nH]c3=O)CC2)c1OC
InChIInChI=1S/C18H21N5O5/c1-27-13-5-3-4-12(15(13)28-2)6-7-14(24)22-8-10-23(11-9-22)16-17(25)19-18(26)21-20-16/h3-7H,8-11H2,1-2H3,(H2,19,21,25,26)
InChIKeyFAHURSAJPOTCPF-UHFFFAOYSA-N
MW387.40 g/mol
LogP-0.16
Rot. Bonds5

About 6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione

6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 4084792) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is 6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
PubChem CID4084792
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
SMILESCOc1cccc(C=CC(=O)N2CCN(c3n[nH]c(=O)[nH]c3=O)CC2)c1OC
InChIInChI=1S/C18H21N5O5/c1-27-13-5-3-4-12(15(13)28-2)6-7-14(24)22-8-10-23(11-9-22)16-17(25)19-18(26)21-20-16/h3-7H,8-11H2,1-2H3,(H2,19,21,25,26)
InChIKeyFAHURSAJPOTCPF-UHFFFAOYSA-N
XLogP-0.16
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9153861
6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 2362040
(E)-3-(2,3-dimethoxyphenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2105859
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17488102
(E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 7831061
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 9338805
(E)-3-(2-aminophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 129451635
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3472296
(2-morpholin-4-yl-2-oxoethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587163
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione (CID 4084792) is 6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione is COc1cccc(C=CC(=O)N2CCN(c3n[nH]c(=O)[nH]c3=O)CC2)c1OC.
What is the InChIKey of 6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is FAHURSAJPOTCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-27-13-5-3-4-12(15(13)28-2)6-7-14(24)22-8-10-23(11-9-22)16-17(25)19-18(26)21-20-16/h3-7H,8-11H2,1-2H3,(H2,19,21,25,26).
What are the key properties of 6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 387.40 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 4084792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).