3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid

C11H14N2O4 — CID 136917930

IUPAC3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C11H14N2O4/c14-10(15)2-1-9-12-8-4-6-17-5-3-7(8)11(16)13-9/h1-6H2,(H,14,15)(H,12,13,16)
InChIKeyWUTRIPYFIFWJJK-UHFFFAOYSA-N
MW238.24 g/mol
LogP-0.10
Rot. Bonds3

About 3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid

3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid (PubChem CID 136917930) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid
PubChem CID136917930
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C11H14N2O4/c14-10(15)2-1-9-12-8-4-6-17-5-3-7(8)11(16)13-9/h1-6H2,(H,14,15)(H,12,13,16)
InChIKeyWUTRIPYFIFWJJK-UHFFFAOYSA-N
XLogP-0.10
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-Dimethyl-4-oxo-1,4-dihydropyrimidin-5-yl)acetic acid
CID 135399116
ethyl (2,6-dimethyl-3H-pyrimidin-4-on-5yl)acetate
CID 135459178
5-(2-hydroxyethyl)-2,6-dimethyl-1H-pyrimidin-4-one
CID 135459367
5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842443
2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid
CID 136842488
2-[4-amino-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid
CID 136842492
2-[4-methyl-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136890470
2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 137012994
2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 137012995
methyl 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetate
CID 136140189
2-Ethyl-5-(2-hydroxyethyl)-6-methylpyrimidin-4-ol
CID 136219449
2-butyl-1,6-dihydro-4-methyl-6-oxo-5-Pyrimidineacetic acid
CID 136284258

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid?
The IUPAC name of 3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid (CID 136917930) is 3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid?
The canonical SMILES for 3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid is O=C(O)CCc1nc2c(c(=O)[nH]1)CCOCC2.
What is the InChIKey of 3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid?
The InChIKey is WUTRIPYFIFWJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c14-10(15)2-1-9-12-8-4-6-17-5-3-7(8)11(16)13-9/h1-6H2,(H,14,15)(H,12,13,16).
What are the key properties of 3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid?
3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid has a molecular weight of 238.24 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 136917930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).