5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione

C13H21N3O2 — CID 134232586

IUPAC5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione
SMILESC=CCC(CC)CCNCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H21N3O2/c1-3-5-10(4-2)6-7-14-8-11-9-15-13(18)16-12(11)17/h3,9-10,14H,1,4-8H2,2H3,(H2,15,16,17,18)
InChIKeyZQGZHXJNRSMOHI-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.15
Rot. Bonds8

About 5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione

5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 134232586) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione
PubChem CID134232586
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione
SMILESC=CCC(CC)CCNCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H21N3O2/c1-3-5-10(4-2)6-7-14-8-11-9-15-13(18)16-12(11)17/h3,9-10,14H,1,4-8H2,2H3,(H2,15,16,17,18)
InChIKeyZQGZHXJNRSMOHI-UHFFFAOYSA-N
XLogP1.15
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione (CID 134232586) is 5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione is C=CCC(CC)CCNCc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is ZQGZHXJNRSMOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-5-10(4-2)6-7-14-8-11-9-15-13(18)16-12(11)17/h3,9-10,14H,1,4-8H2,2H3,(H2,15,16,17,18).
What are the key properties of 5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione?
5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 251.33 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylhex-5-enylamino)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 134232586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).