(2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C18H20N2O3 — CID 51030965

IUPAC(2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCC1(C)CCc2cc(OC[C@@H]3Cn4ccc(=O)nc4O3)ccc21
InChIInChI=1S/C18H20N2O3/c1-18(2)7-5-12-9-13(3-4-15(12)18)22-11-14-10-20-8-6-16(21)19-17(20)23-14/h3-4,6,8-9,14H,5,7,10-11H2,1-2H3/t14-/m0/s1
InChIKeyBRHDBFJSMZYTAM-AWEZNQCLSA-N
MW312.37 g/mol
LogP2.31
Rot. Bonds3

About (2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

(2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 51030965) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID51030965
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCC1(C)CCc2cc(OC[C@@H]3Cn4ccc(=O)nc4O3)ccc21
InChIInChI=1S/C18H20N2O3/c1-18(2)7-5-12-9-13(3-4-15(12)18)22-11-14-10-20-8-6-16(21)19-17(20)23-14/h3-4,6,8-9,14H,5,7,10-11H2,1-2H3/t14-/m0/s1
InChIKeyBRHDBFJSMZYTAM-AWEZNQCLSA-N
XLogP2.31
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 51030965) is (2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is CC1(C)CCc2cc(OC[C@@H]3Cn4ccc(=O)nc4O3)ccc21.
What is the InChIKey of (2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is BRHDBFJSMZYTAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-18(2)7-5-12-9-13(3-4-15(12)18)22-11-14-10-20-8-6-16(21)19-17(20)23-14/h3-4,6,8-9,14H,5,7,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
(2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 312.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 51030965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).