2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea

C10H16N4O4 — CID 112601615

IUPAC2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea
SMILESCCCC1C(=O)NC(=O)N(CCNC(N)=O)C1=O
InChIInChI=1S/C10H16N4O4/c1-2-3-6-7(15)13-10(18)14(8(6)16)5-4-12-9(11)17/h6H,2-5H2,1H3,(H3,11,12,17)(H,13,15,18)
InChIKeyNYVPECMJPOVEQT-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.85
Rot. Bonds5

About 2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea

2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea (PubChem CID 112601615) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea.

Molecular Properties

Compound Name2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea
PubChem CID112601615
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea
SMILESCCCC1C(=O)NC(=O)N(CCNC(N)=O)C1=O
InChIInChI=1S/C10H16N4O4/c1-2-3-6-7(15)13-10(18)14(8(6)16)5-4-12-9(11)17/h6H,2-5H2,1H3,(H3,11,12,17)(H,13,15,18)
InChIKeyNYVPECMJPOVEQT-UHFFFAOYSA-N
XLogP-0.85
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)pentanamide
CID 106236626
2-[2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethoxy]acetamide
CID 106236681
N-cyclopropyl-4-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanamide
CID 115948700
1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
CID 112601053
1-(3-phenylpropyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946971
methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate
CID 115947465
N-[2-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)ethyl]acetamide
CID 112599352
1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
CID 115948876
1-[(3-methylphenyl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946982
2-(1,3,5-trioxo-2,4-diazaspiro[5.6]dodecan-4-yl)ethylurea
CID 115949105
5-benzyl-1-propyl-1,3-diazinane-2,4,6-trione
CID 91699920
1-(3,4-dimethylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115945885

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea?
The IUPAC name of 2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea (CID 112601615) is 2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea.
What is the SMILES notation for 2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea?
The canonical SMILES for 2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea is CCCC1C(=O)NC(=O)N(CCNC(N)=O)C1=O.
What is the InChIKey of 2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea?
The InChIKey is NYVPECMJPOVEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-2-3-6-7(15)13-10(18)14(8(6)16)5-4-12-9(11)17/h6H,2-5H2,1H3,(H3,11,12,17)(H,13,15,18).
What are the key properties of 2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea?
2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea has a molecular weight of 256.26 g/mol, XLogP of -0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea is sourced from PubChem (CID 112601615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).