2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one

C21H22N2O5 — CID 155532029

IUPAC2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OC[C@@H]4CO4)c(C)c3)nc2c1
InChIInChI=1S/C21H22N2O5/c1-11-5-13(6-12(2)19(11)28-10-15-9-27-15)20-22-16-7-14(25-3)8-17(26-4)18(16)21(24)23-20/h5-8,15H,9-10H2,1-4H3,(H,22,23,24)/t15-/m0/s1
InChIKeyOWLBSXMIICMPCB-HNNXBMFYSA-N
MW382.42 g/mol
LogP3.00
Rot. Bonds6

About 2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one

2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 155532029) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one
PubChem CID155532029
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OC[C@@H]4CO4)c(C)c3)nc2c1
InChIInChI=1S/C21H22N2O5/c1-11-5-13(6-12(2)19(11)28-10-15-9-27-15)20-22-16-7-14(25-3)8-17(26-4)18(16)21(24)23-20/h5-8,15H,9-10H2,1-4H3,(H,22,23,24)/t15-/m0/s1
InChIKeyOWLBSXMIICMPCB-HNNXBMFYSA-N
XLogP3.00
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one (CID 155532029) is 2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OC[C@@H]4CO4)c(C)c3)nc2c1.
What is the InChIKey of 2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is OWLBSXMIICMPCB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-11-5-13(6-12(2)19(11)28-10-15-9-27-15)20-22-16-7-14(25-3)8-17(26-4)18(16)21(24)23-20/h5-8,15H,9-10H2,1-4H3,(H,22,23,24)/t15-/m0/s1.
What are the key properties of 2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 382.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 155532029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).