ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate

C9H14N2O4 — CID 170711792

IUPACethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCC.COC(=O)c1[nH]c(=O)[nH]c(=O)c1C
InChIInChI=1S/C7H8N2O4.C2H6/c1-3-4(6(11)13-2)8-7(12)9-5(3)10;1-2/h1-2H3,(H2,8,9,10,12);1-2H3
InChIKeySHFLRPLAVSOMPI-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.18
Rot. Bonds1

About ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate

ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 170711792) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID170711792
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Nameethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCC.COC(=O)c1[nH]c(=O)[nH]c(=O)c1C
InChIInChI=1S/C7H8N2O4.C2H6/c1-3-4(6(11)13-2)8-7(12)9-5(3)10;1-2/h1-2H3,(H2,8,9,10,12);1-2H3
InChIKeySHFLRPLAVSOMPI-UHFFFAOYSA-N
XLogP0.18
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 170711792) is ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate is CC.COC(=O)c1[nH]c(=O)[nH]c(=O)c1C.
What is the InChIKey of ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is SHFLRPLAVSOMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4.C2H6/c1-3-4(6(11)13-2)8-7(12)9-5(3)10;1-2/h1-2H3,(H2,8,9,10,12);1-2H3.
What are the key properties of ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate?
ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 170711792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).