5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione

C8H8N2O3 — CID 22145349

IUPAC5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C#CCCO)c(=O)[nH]1
InChIInChI=1S/C8H8N2O3/c11-4-2-1-3-6-5-9-8(13)10-7(6)12/h5,11H,2,4H2,(H2,9,10,12,13)
InChIKeyPCMOKWWPQIHIPM-UHFFFAOYSA-N
MW180.16 g/mol
LogP-1.20
Rot. Bonds1

About 5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione

5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione (PubChem CID 22145349) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione
PubChem CID22145349
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C#CCCO)c(=O)[nH]1
InChIInChI=1S/C8H8N2O3/c11-4-2-1-3-6-5-9-8(13)10-7(6)12/h5,11H,2,4H2,(H2,9,10,12,13)
InChIKeyPCMOKWWPQIHIPM-UHFFFAOYSA-N
XLogP-1.20
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 43157
CID 43157
CID 131813
CID 131813
CID 11492161
CID 11492161
CID 11679964
CID 11679964
CID 21932396
CID 21932396
CID 21982958
CID 21982958
CID 6482279
CID 6482279
CID 14768759
CID 14768759
CID 156019952
CID 156019952
CID 14449531
CID 14449531
CID 19831611
CID 19831611
CID 18970195
CID 18970195

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione (CID 22145349) is 5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione is O=c1[nH]cc(C#CCCO)c(=O)[nH]1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione?
The InChIKey is PCMOKWWPQIHIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c11-4-2-1-3-6-5-9-8(13)10-7(6)12/h5,11H,2,4H2,(H2,9,10,12,13).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione?
5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione has a molecular weight of 180.16 g/mol, XLogP of -1.20, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 22145349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).