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

C12H12N4O4 — CID 71257280

IUPAC5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione
SMILESCC#Cc1c[nH]c(=O)[nH]c1=O.Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H6N2O2.C5H6N2O2/c1-2-3-5-4-8-7(11)9-6(5)10;1-3-2-6-5(9)7-4(3)8/h4H,1H3,(H2,8,9,10,11);2H,1H3,(H2,6,7,8,9)
InChIKeyKJXPKRDHQWTCLS-UHFFFAOYSA-N
MW276.25 g/mol
LogP-1.19
Rot. Bonds

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

5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione (PubChem CID 71257280) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione
PubChem CID71257280
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione
SMILESCC#Cc1c[nH]c(=O)[nH]c1=O.Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H6N2O2.C5H6N2O2/c1-2-3-5-4-8-7(11)9-6(5)10;1-3-2-6-5(9)7-4(3)8/h4H,1H3,(H2,8,9,10,11);2H,1H3,(H2,6,7,8,9)
InChIKeyKJXPKRDHQWTCLS-UHFFFAOYSA-N
XLogP-1.19
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-1.19
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-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione (CID 71257280) is 5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione is CC#Cc1c[nH]c(=O)[nH]c1=O.Cc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione?
The InChIKey is KJXPKRDHQWTCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2.C5H6N2O2/c1-2-3-5-4-8-7(11)9-6(5)10;1-3-2-6-5(9)7-4(3)8/h4H,1H3,(H2,8,9,10,11);2H,1H3,(H2,6,7,8,9).
What are the key properties of 5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione?
5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione has a molecular weight of 276.25 g/mol, XLogP of -1.19, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 71257280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).