1,3-dimethylpyrimidine-2,4-dione;hydrate

C6H10N2O3 — CID 22352949

IUPAC1,3-dimethylpyrimidine-2,4-dione;hydrate
SMILESCn1ccc(=O)n(C)c1=O.O
InChIInChI=1S/C6H8N2O2.H2O/c1-7-4-3-5(9)8(2)6(7)10;/h3-4H,1-2H3;1H2
InChIKeyDJLJNJGRLRBXPD-UHFFFAOYSA-N
MW158.16 g/mol
LogP-1.74
Rot. Bonds

About 1,3-dimethylpyrimidine-2,4-dione;hydrate

1,3-dimethylpyrimidine-2,4-dione;hydrate (PubChem CID 22352949) has the molecular formula C6H10N2O3 and a molecular weight of 158.16 g/mol. Its IUPAC name is 1,3-dimethylpyrimidine-2,4-dione;hydrate.

Molecular Properties

Compound Name1,3-dimethylpyrimidine-2,4-dione;hydrate
PubChem CID22352949
Molecular FormulaC6H10N2O3
Molecular Weight158.16 g/mol
Exact Mass158.07
IUPAC Name1,3-dimethylpyrimidine-2,4-dione;hydrate
SMILESCn1ccc(=O)n(C)c1=O.O
InChIInChI=1S/C6H8N2O2.H2O/c1-7-4-3-5(9)8(2)6(7)10;/h3-4H,1-2H3;1H2
InChIKeyDJLJNJGRLRBXPD-UHFFFAOYSA-N
XLogP-1.74
TPSA75.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 5-1.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrimidine-2,4-dione;hydrate?
The IUPAC name of 1,3-dimethylpyrimidine-2,4-dione;hydrate (CID 22352949) is 1,3-dimethylpyrimidine-2,4-dione;hydrate.
What is the SMILES notation for 1,3-dimethylpyrimidine-2,4-dione;hydrate?
The canonical SMILES for 1,3-dimethylpyrimidine-2,4-dione;hydrate is Cn1ccc(=O)n(C)c1=O.O.
What is the InChIKey of 1,3-dimethylpyrimidine-2,4-dione;hydrate?
The InChIKey is DJLJNJGRLRBXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.H2O/c1-7-4-3-5(9)8(2)6(7)10;/h3-4H,1-2H3;1H2.
What are the key properties of 1,3-dimethylpyrimidine-2,4-dione;hydrate?
1,3-dimethylpyrimidine-2,4-dione;hydrate has a molecular weight of 158.16 g/mol, XLogP of -1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyrimidine-2,4-dione;hydrate is sourced from PubChem (CID 22352949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).