5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione

C16H14F2N2O4 — CID 19810650

IUPAC5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC(=O)C1C(=O)N(CC2CC2)C(=O)N(c2c(F)cccc2F)C1=O
InChIInChI=1S/C16H14F2N2O4/c1-8(21)12-14(22)19(7-9-5-6-9)16(24)20(15(12)23)13-10(17)3-2-4-11(13)18/h2-4,9,12H,5-7H2,1H3
InChIKeyTWATWAQJMIUCBK-UHFFFAOYSA-N
MW336.29 g/mol
LogP1.88
Rot. Bonds4

About 5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione

5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 19810650) has the molecular formula C16H14F2N2O4 and a molecular weight of 336.29 g/mol. Its IUPAC name is 5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID19810650
Molecular FormulaC16H14F2N2O4
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC Name5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC(=O)C1C(=O)N(CC2CC2)C(=O)N(c2c(F)cccc2F)C1=O
InChIInChI=1S/C16H14F2N2O4/c1-8(21)12-14(22)19(7-9-5-6-9)16(24)20(15(12)23)13-10(17)3-2-4-11(13)18/h2-4,9,12H,5-7H2,1H3
InChIKeyTWATWAQJMIUCBK-UHFFFAOYSA-N
XLogP1.88
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione (CID 19810650) is 5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione is CC(=O)C1C(=O)N(CC2CC2)C(=O)N(c2c(F)cccc2F)C1=O.
What is the InChIKey of 5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is TWATWAQJMIUCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O4/c1-8(21)12-14(22)19(7-9-5-6-9)16(24)20(15(12)23)13-10(17)3-2-4-11(13)18/h2-4,9,12H,5-7H2,1H3.
What are the key properties of 5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione?
5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 336.29 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 19810650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).