2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one

C11H16N2O3 — CID 136699530

IUPAC2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCO)nc2c1CCOCC2
InChIInChI=1S/C11H16N2O3/c14-5-1-2-10-12-9-4-7-16-6-3-8(9)11(15)13-10/h14H,1-7H2,(H,12,13,15)
InChIKeyQKQONLCAXTXHNE-UHFFFAOYSA-N
MW224.26 g/mol
LogP-0.19
Rot. Bonds3

About 2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one

2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (PubChem CID 136699530) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
PubChem CID136699530
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCO)nc2c1CCOCC2
InChIInChI=1S/C11H16N2O3/c14-5-1-2-10-12-9-4-7-16-6-3-8(9)11(15)13-10/h14H,1-7H2,(H,12,13,15)
InChIKeyQKQONLCAXTXHNE-UHFFFAOYSA-N
XLogP-0.19
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-hydroxyethyl)-2,6-dimethyl-1H-pyrimidin-4-one
CID 135459367
5-(2-hydroxyethyl)-4-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136219424
5-(2-hydroxyethyl)-4-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288777
2-[2-(2,2-difluoroethoxy)ethyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136842442
5-(2-hydroxyethyl)-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842443
2-tert-butyl-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136183337
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
4,5-diethyl-2-(2-hydroxyethyl)-1H-pyrimidin-6-one
CID 136980897
[2-(2-Methoxyethyl)-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]acetic acid
CID 135907640
2-(2-aminoethyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136034524
5-ethyl-4-methyl-2-(oxolan-3-yl)-1H-pyrimidin-6-one
CID 136035553

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (CID 136699530) is 2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is O=c1[nH]c(CCCO)nc2c1CCOCC2.
What is the InChIKey of 2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The InChIKey is QKQONLCAXTXHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c14-5-1-2-10-12-9-4-7-16-6-3-8(9)11(15)13-10/h14H,1-7H2,(H,12,13,15).
What are the key properties of 2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one has a molecular weight of 224.26 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136699530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).