(2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate

C12H11N3O6 — CID 118021421

IUPAC(2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate
SMILESCc1ncc(OC(=O)NC2=CC(=O)C3OC3C2O)c(=O)[nH]1
InChIInChI=1S/C12H11N3O6/c1-4-13-3-7(11(18)14-4)20-12(19)15-5-2-6(16)9-10(21-9)8(5)17/h2-3,8-10,17H,1H3,(H,15,19)(H,13,14,18)
InChIKeyXINNAMGULVZVIY-UHFFFAOYSA-N
MW293.24 g/mol
LogP-1.24
Rot. Bonds2

About (2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate

(2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate (PubChem CID 118021421) has the molecular formula C12H11N3O6 and a molecular weight of 293.24 g/mol. Its IUPAC name is (2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate.

Molecular Properties

Compound Name(2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate
PubChem CID118021421
Molecular FormulaC12H11N3O6
Molecular Weight293.24 g/mol
Exact Mass293.06
IUPAC Name(2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate
SMILESCc1ncc(OC(=O)NC2=CC(=O)C3OC3C2O)c(=O)[nH]1
InChIInChI=1S/C12H11N3O6/c1-4-13-3-7(11(18)14-4)20-12(19)15-5-2-6(16)9-10(21-9)8(5)17/h2-3,8-10,17H,1H3,(H,15,19)(H,13,14,18)
InChIKeyXINNAMGULVZVIY-UHFFFAOYSA-N
XLogP-1.24
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate?
The IUPAC name of (2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate (CID 118021421) is (2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate.
What is the SMILES notation for (2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate?
The canonical SMILES for (2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate is Cc1ncc(OC(=O)NC2=CC(=O)C3OC3C2O)c(=O)[nH]1.
What is the InChIKey of (2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate?
The InChIKey is XINNAMGULVZVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6/c1-4-13-3-7(11(18)14-4)20-12(19)15-5-2-6(16)9-10(21-9)8(5)17/h2-3,8-10,17H,1H3,(H,15,19)(H,13,14,18).
What are the key properties of (2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate?
(2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate has a molecular weight of 293.24 g/mol, XLogP of -1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-oxo-1H-pyrimidin-5-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate is sourced from PubChem (CID 118021421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).