2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid

C11H14N2O3 — CID 83862857

IUPAC2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid
SMILESCc1nc2c(c(CC(=O)O)n1)CCOCC2
InChIInChI=1S/C11H14N2O3/c1-7-12-9-3-5-16-4-2-8(9)10(13-7)6-11(14)15/h2-6H2,1H3,(H,14,15)
InChIKeyJNCTYDGTMBRTOM-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.53
Rot. Bonds2

About 2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid

2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid (PubChem CID 83862857) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid
PubChem CID83862857
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid
SMILESCc1nc2c(c(CC(=O)O)n1)CCOCC2
InChIInChI=1S/C11H14N2O3/c1-7-12-9-3-5-16-4-2-8(9)10(13-7)6-11(14)15/h2-6H2,1H3,(H,14,15)
InChIKeyJNCTYDGTMBRTOM-UHFFFAOYSA-N
XLogP0.53
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid?
The IUPAC name of 2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid (CID 83862857) is 2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid is Cc1nc2c(c(CC(=O)O)n1)CCOCC2.
What is the InChIKey of 2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid?
The InChIKey is JNCTYDGTMBRTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7-12-9-3-5-16-4-2-8(9)10(13-7)6-11(14)15/h2-6H2,1H3,(H,14,15).
What are the key properties of 2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid?
2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid has a molecular weight of 222.24 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid is sourced from PubChem (CID 83862857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).