5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

C16H21N3O3 — CID 1224379

IUPAC5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)CCC1(CCc2ccncc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C16H21N3O3/c1-11(2)3-7-16(8-4-12-5-9-17-10-6-12)13(20)18-15(22)19-14(16)21/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyDYBMMAZQIXNPSW-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.80
Rot. Bonds6

About 5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1224379) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID1224379
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)CCC1(CCc2ccncc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C16H21N3O3/c1-11(2)3-7-16(8-4-12-5-9-17-10-6-12)13(20)18-15(22)19-14(16)21/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyDYBMMAZQIXNPSW-UHFFFAOYSA-N
XLogP1.80
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 89447709
5-[(4-ethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
CID 3148850
5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 2292355
5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 14242291
sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 54606407
6-methyl-1-pyridin-4-ylheptan-3-ol
CID 105085467
4-(3,7-dimethyloctyl)pyridine
CID 139896876
7-methyl-1-pyridin-4-yloctan-2-one
CID 160568287
1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2984459
1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
CID 2947114
(5R)-5-methyl-5-(2-methylpropyl)-3-(2-pyridin-4-ylethyl)imidazolidine-2,4-dione
CID 95597576
N,5-dimethyl-1-pyridin-4-ylhexan-3-amine
CID 105082999

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 1224379) is 5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is CC(C)CCC1(CCc2ccncc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is DYBMMAZQIXNPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11(2)3-7-16(8-4-12-5-9-17-10-6-12)13(20)18-15(22)19-14(16)21/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 303.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1224379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).