4,6-dimethyl-1H-pyrimidin-2-one;dihydrate

C6H12N2O3 — CID 20548799

IUPAC4,6-dimethyl-1H-pyrimidin-2-one;dihydrate
SMILESCc1cc(C)[nH]c(=O)n1.O.O
InChIInChI=1S/C6H8N2O.2H2O/c1-4-3-5(2)8-6(9)7-4;;/h3H,1-2H3,(H,7,8,9);2*1H2
InChIKeyPHZRQHNAFBQCPL-UHFFFAOYSA-N
MW160.17 g/mol
LogP-1.26
Rot. Bonds

About 4,6-dimethyl-1H-pyrimidin-2-one;dihydrate

4,6-dimethyl-1H-pyrimidin-2-one;dihydrate (PubChem CID 20548799) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4,6-dimethyl-1H-pyrimidin-2-one;dihydrate.

Molecular Properties

Compound Name4,6-dimethyl-1H-pyrimidin-2-one;dihydrate
PubChem CID20548799
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Name4,6-dimethyl-1H-pyrimidin-2-one;dihydrate
SMILESCc1cc(C)[nH]c(=O)n1.O.O
InChIInChI=1S/C6H8N2O.2H2O/c1-4-3-5(2)8-6(9)7-4;;/h3H,1-2H3,(H,7,8,9);2*1H2
InChIKeyPHZRQHNAFBQCPL-UHFFFAOYSA-N
XLogP-1.26
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1H-pyrimidin-2-one;dihydrate?
The IUPAC name of 4,6-dimethyl-1H-pyrimidin-2-one;dihydrate (CID 20548799) is 4,6-dimethyl-1H-pyrimidin-2-one;dihydrate.
What is the SMILES notation for 4,6-dimethyl-1H-pyrimidin-2-one;dihydrate?
The canonical SMILES for 4,6-dimethyl-1H-pyrimidin-2-one;dihydrate is Cc1cc(C)[nH]c(=O)n1.O.O.
What is the InChIKey of 4,6-dimethyl-1H-pyrimidin-2-one;dihydrate?
The InChIKey is PHZRQHNAFBQCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O.2H2O/c1-4-3-5(2)8-6(9)7-4;;/h3H,1-2H3,(H,7,8,9);2*1H2.
What are the key properties of 4,6-dimethyl-1H-pyrimidin-2-one;dihydrate?
4,6-dimethyl-1H-pyrimidin-2-one;dihydrate has a molecular weight of 160.17 g/mol, XLogP of -1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1H-pyrimidin-2-one;dihydrate is sourced from PubChem (CID 20548799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).