prop-1-yne;1H-pyrimidine-2,4-dione

C7H8N2O2 — CID 19366285

IUPACprop-1-yne;1H-pyrimidine-2,4-dione
SMILESC#CC.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C4H4N2O2.C3H4/c7-3-1-2-5-4(8)6-3;1-3-2/h1-2H,(H2,5,6,7,8);1H,2H3
InChIKeyVDHRCXJZJMNRNA-UHFFFAOYSA-N
MW152.15 g/mol
LogP-0.30
Rot. Bonds

About prop-1-yne;1H-pyrimidine-2,4-dione

prop-1-yne;1H-pyrimidine-2,4-dione (PubChem CID 19366285) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is prop-1-yne;1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Nameprop-1-yne;1H-pyrimidine-2,4-dione
PubChem CID19366285
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Nameprop-1-yne;1H-pyrimidine-2,4-dione
SMILESC#CC.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C4H4N2O2.C3H4/c7-3-1-2-5-4(8)6-3;1-3-2/h1-2H,(H2,5,6,7,8);1H,2H3
InChIKeyVDHRCXJZJMNRNA-UHFFFAOYSA-N
XLogP-0.30
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 19366284
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CID 70486662
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2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride
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CID 19597542

Frequently Asked Questions

What is the IUPAC name of prop-1-yne;1H-pyrimidine-2,4-dione?
The IUPAC name of prop-1-yne;1H-pyrimidine-2,4-dione (CID 19366285) is prop-1-yne;1H-pyrimidine-2,4-dione.
What is the SMILES notation for prop-1-yne;1H-pyrimidine-2,4-dione?
The canonical SMILES for prop-1-yne;1H-pyrimidine-2,4-dione is C#CC.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of prop-1-yne;1H-pyrimidine-2,4-dione?
The InChIKey is VDHRCXJZJMNRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2.C3H4/c7-3-1-2-5-4(8)6-3;1-3-2/h1-2H,(H2,5,6,7,8);1H,2H3.
What are the key properties of prop-1-yne;1H-pyrimidine-2,4-dione?
prop-1-yne;1H-pyrimidine-2,4-dione has a molecular weight of 152.15 g/mol, XLogP of -0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-yne;1H-pyrimidine-2,4-dione is sourced from PubChem (CID 19366285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).