methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid

C9H11N3O4 — CID 136627211

IUPACmethyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid
SMILESCN(C(=O)O)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C9H11N3O4/c1-12(9(14)15)8-10-6-2-3-16-4-5(6)7(13)11-8/h2-4H2,1H3,(H,14,15)(H,10,11,13)
InChIKeyKYYPQXPCCRJYPT-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.04
Rot. Bonds1

About methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid

methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid (PubChem CID 136627211) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid.

Molecular Properties

Compound Namemethyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid
PubChem CID136627211
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Namemethyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid
SMILESCN(C(=O)O)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C9H11N3O4/c1-12(9(14)15)8-10-6-2-3-16-4-5(6)7(13)11-8/h2-4H2,1H3,(H,14,15)(H,10,11,13)
InChIKeyKYYPQXPCCRJYPT-UHFFFAOYSA-N
XLogP-0.04
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid?
The IUPAC name of methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid (CID 136627211) is methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid.
What is the SMILES notation for methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid?
The canonical SMILES for methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid is CN(C(=O)O)c1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid?
The InChIKey is KYYPQXPCCRJYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-12(9(14)15)8-10-6-2-3-16-4-5(6)7(13)11-8/h2-4H2,1H3,(H,14,15)(H,10,11,13).
What are the key properties of methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid?
methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid has a molecular weight of 225.20 g/mol, XLogP of -0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)carbamic acid is sourced from PubChem (CID 136627211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).