2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one

C6H11N2O+ — CID 173378854

IUPAC2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one
SMILESCC1=[NH+]C(C)CC(=O)N1
InChIInChI=1S/C6H10N2O/c1-4-3-6(9)8-5(2)7-4/h4H,3H2,1-2H3,(H,7,8,9)/p+1
InChIKeyFKLLAFHDHHTMBC-UHFFFAOYSA-O
MW127.17 g/mol
LogP-1.61
Rot. Bonds

About 2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one

2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one (PubChem CID 173378854) has the molecular formula C6H11N2O+ and a molecular weight of 127.17 g/mol. Its IUPAC name is 2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one.

Molecular Properties

Compound Name2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one
PubChem CID173378854
Molecular FormulaC6H11N2O+
Molecular Weight127.17 g/mol
Exact Mass127.09
IUPAC Name2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one
SMILESCC1=[NH+]C(C)CC(=O)N1
InChIInChI=1S/C6H10N2O/c1-4-3-6(9)8-5(2)7-4/h4H,3H2,1-2H3,(H,7,8,9)/p+1
InChIKeyFKLLAFHDHHTMBC-UHFFFAOYSA-O
XLogP-1.61
TPSA43.07 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The IUPAC name of 2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one (CID 173378854) is 2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one.
What is the SMILES notation for 2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The canonical SMILES for 2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one is CC1=[NH+]C(C)CC(=O)N1.
What is the InChIKey of 2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The InChIKey is FKLLAFHDHHTMBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N2O/c1-4-3-6(9)8-5(2)7-4/h4H,3H2,1-2H3,(H,7,8,9)/p+1.
What are the key properties of 2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one has a molecular weight of 127.17 g/mol, XLogP of -1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one is sourced from PubChem (CID 173378854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).