5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione

C8H11N3O2 — CID 22912699

IUPAC5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione
SMILESNCC/C=C/c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H11N3O2/c9-4-2-1-3-6-5-10-8(13)11-7(6)12/h1,3,5H,2,4,9H2,(H2,10,11,12,13)/b3-1+
InChIKeyNTOPGMQKINFWFE-HNQUOIGGSA-N
MW181.19 g/mol
LogP-0.57
Rot. Bonds3

About 5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione

5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione (PubChem CID 22912699) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione
PubChem CID22912699
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione
SMILESNCC/C=C/c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H11N3O2/c9-4-2-1-3-6-5-10-8(13)11-7(6)12/h1,3,5H,2,4,9H2,(H2,10,11,12,13)/b3-1+
InChIKeyNTOPGMQKINFWFE-HNQUOIGGSA-N
XLogP-0.57
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione (CID 22912699) is 5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione is NCC/C=C/c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione?
The InChIKey is NTOPGMQKINFWFE-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H11N3O2/c9-4-2-1-3-6-5-10-8(13)11-7(6)12/h1,3,5H,2,4,9H2,(H2,10,11,12,13)/b3-1+.
What are the key properties of 5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione?
5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione has a molecular weight of 181.19 g/mol, XLogP of -0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-aminobut-1-enyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 22912699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).