5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione

C12H15N3O5 — CID 123177142

IUPAC5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H15N3O5/c1-6-7(11(19)14-12(20)13-6)2-3-10(18)15-4-8(16)9(17)5-15/h2-3,8-9,16-17H,4-5H2,1H3,(H2,13,14,19,20)
InChIKeyIWKVATFXQMWCEP-UHFFFAOYSA-N
MW281.27 g/mol
LogP-2.05
Rot. Bonds2

About 5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione

5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 123177142) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID123177142
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H15N3O5/c1-6-7(11(19)14-12(20)13-6)2-3-10(18)15-4-8(16)9(17)5-15/h2-3,8-9,16-17H,4-5H2,1H3,(H2,13,14,19,20)
InChIKeyIWKVATFXQMWCEP-UHFFFAOYSA-N
XLogP-2.05
TPSA126.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 123177142) is 5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N1CC(O)C(O)C1.
What is the InChIKey of 5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is IWKVATFXQMWCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-6-7(11(19)14-12(20)13-6)2-3-10(18)15-4-8(16)9(17)5-15/h2-3,8-9,16-17H,4-5H2,1H3,(H2,13,14,19,20).
What are the key properties of 5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione?
5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 281.27 g/mol, XLogP of -2.05, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 123177142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).