5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione

C11H10N4O4 — CID 158890012

IUPAC5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione
SMILESCC#Cc1c[nH]c(=O)[nH]c1=O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C7H6N2O2.C4H4N2O2/c1-2-3-5-4-8-7(11)9-6(5)10;7-3-1-2-5-4(8)6-3/h4H,1H3,(H2,8,9,10,11);1-2H,(H2,5,6,7,8)
InChIKeyJECMJJZOKFIJTL-UHFFFAOYSA-N
MW262.23 g/mol
LogP-1.50
Rot. Bonds

About 5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione

5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione (PubChem CID 158890012) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is 5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione
PubChem CID158890012
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione
SMILESCC#Cc1c[nH]c(=O)[nH]c1=O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C7H6N2O2.C4H4N2O2/c1-2-3-5-4-8-7(11)9-6(5)10;7-3-1-2-5-4(8)6-3/h4H,1H3,(H2,8,9,10,11);1-2H,(H2,5,6,7,8)
InChIKeyJECMJJZOKFIJTL-UHFFFAOYSA-N
XLogP-1.50
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione?
The IUPAC name of 5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione (CID 158890012) is 5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione is CC#Cc1c[nH]c(=O)[nH]c1=O.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of 5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione?
The InChIKey is JECMJJZOKFIJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2.C4H4N2O2/c1-2-3-5-4-8-7(11)9-6(5)10;7-3-1-2-5-4(8)6-3/h4H,1H3,(H2,8,9,10,11);1-2H,(H2,5,6,7,8).
What are the key properties of 5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione?
5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione has a molecular weight of 262.23 g/mol, XLogP of -1.50, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione is sourced from PubChem (CID 158890012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).