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

C11H14N2O4 — CID 136917925

IUPAC2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid
SMILESCC(C(=O)O)c1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C11H14N2O4/c1-6(11(15)16)9-12-8-3-5-17-4-2-7(8)10(14)13-9/h6H,2-5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyXYVPZINZFVSDQC-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.07
Rot. Bonds2

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

2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid (PubChem CID 136917925) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid
PubChem CID136917925
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid
SMILESCC(C(=O)O)c1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C11H14N2O4/c1-6(11(15)16)9-12-8-3-5-17-4-2-7(8)10(14)13-9/h6H,2-5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyXYVPZINZFVSDQC-UHFFFAOYSA-N
XLogP0.07
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.07
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-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 137012994
2-Ethyl-5-(2-hydroxyethyl)-6-methylpyrimidin-4-ol
CID 136219449
ethyl 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate
CID 136451664
ethyl 2-(2-butyl-6-oxo-4-propan-2-yl-1H-pyrimidin-5-yl)acetate
CID 137532896
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 139654300
(2-Isopropyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
CID 135907639
[2-(2-Methoxyethyl)-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]acetic acid
CID 135907640

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid?
The IUPAC name of 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid (CID 136917925) is 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid?
The canonical SMILES for 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid is CC(C(=O)O)c1nc2c(c(=O)[nH]1)CCOCC2.
What is the InChIKey of 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid?
The InChIKey is XYVPZINZFVSDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-6(11(15)16)9-12-8-3-5-17-4-2-7(8)10(14)13-9/h6H,2-5H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid?
2-(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 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 136917925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).