4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one

C9H10N2O — CID 171384272

IUPAC4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one
SMILESCC#Cc1c(C)nc(=O)[nH]c1C
InChIInChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1-3H3,(H,10,11,12)
InChIKeyACZZWOHFRQJMMV-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.76
Rot. Bonds

About 4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one

4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one (PubChem CID 171384272) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one
PubChem CID171384272
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one
SMILESCC#Cc1c(C)nc(=O)[nH]c1C
InChIInChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1-3H3,(H,10,11,12)
InChIKeyACZZWOHFRQJMMV-UHFFFAOYSA-N
XLogP0.76
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one?
The IUPAC name of 4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one (CID 171384272) is 4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one.
What is the SMILES notation for 4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one?
The canonical SMILES for 4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one is CC#Cc1c(C)nc(=O)[nH]c1C.
What is the InChIKey of 4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one?
The InChIKey is ACZZWOHFRQJMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1-3H3,(H,10,11,12).
What are the key properties of 4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one?
4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one has a molecular weight of 162.19 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-prop-1-ynyl-1H-pyrimidin-2-one is sourced from PubChem (CID 171384272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).