(2S)-2-[(6-chloro-1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C18H19ClN2O3 — CID 51030967

IUPAC(2S)-2-[(6-chloro-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)c(Cl)cc21
InChIInChI=1S/C18H19ClN2O3/c1-18(2)5-3-11-7-15(14(19)8-13(11)18)23-10-12-9-21-6-4-16(22)20-17(21)24-12/h4,6-8,12H,3,5,9-10H2,1-2H3/t12-/m0/s1
InChIKeyBSZWDIAWGPSEFE-LBPRGKRZSA-N
MW346.81 g/mol
LogP2.96
Rot. Bonds3

About (2S)-2-[(6-chloro-1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

(2S)-2-[(6-chloro-1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 51030967) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-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-[(6-chloro-1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID51030967
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name(2S)-2-[(6-chloro-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)c(Cl)cc21
InChIInChI=1S/C18H19ClN2O3/c1-18(2)5-3-11-7-15(14(19)8-13(11)18)23-10-12-9-21-6-4-16(22)20-17(21)24-12/h4,6-8,12H,3,5,9-10H2,1-2H3/t12-/m0/s1
InChIKeyBSZWDIAWGPSEFE-LBPRGKRZSA-N
XLogP2.96
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(6-chloro-1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-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-[(6-chloro-1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 51030967) is (2S)-2-[(6-chloro-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-[(6-chloro-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-[(6-chloro-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)c(Cl)cc21.
What is the InChIKey of (2S)-2-[(6-chloro-1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is BSZWDIAWGPSEFE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-18(2)5-3-11-7-15(14(19)8-13(11)18)23-10-12-9-21-6-4-16(22)20-17(21)24-12/h4,6-8,12H,3,5,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1,1-dimethyl-2,3-dihydroinden-5-yl)oxymethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
(2S)-2-[(6-chloro-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 346.81 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-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 51030967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).