6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one

C13H12Cl2N2O3 — CID 124885365

IUPAC6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)cc(Cl)c2ncn1C[C@H]1COCCO1
InChIInChI=1S/C13H12Cl2N2O3/c14-8-3-10-12(11(15)4-8)16-7-17(13(10)18)5-9-6-19-1-2-20-9/h3-4,7,9H,1-2,5-6H2/t9-/m0/s1
InChIKeyONXONEKCWUNKKS-VIFPVBQESA-N
MW315.16 g/mol
LogP2.12
Rot. Bonds2

About 6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one

6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one (PubChem CID 124885365) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is 6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one
PubChem CID124885365
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)cc(Cl)c2ncn1C[C@H]1COCCO1
InChIInChI=1S/C13H12Cl2N2O3/c14-8-3-10-12(11(15)4-8)16-7-17(13(10)18)5-9-6-19-1-2-20-9/h3-4,7,9H,1-2,5-6H2/t9-/m0/s1
InChIKeyONXONEKCWUNKKS-VIFPVBQESA-N
XLogP2.12
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one (CID 124885365) is 6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one is O=c1c2cc(Cl)cc(Cl)c2ncn1C[C@H]1COCCO1.
What is the InChIKey of 6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one?
The InChIKey is ONXONEKCWUNKKS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c14-8-3-10-12(11(15)4-8)16-7-17(13(10)18)5-9-6-19-1-2-20-9/h3-4,7,9H,1-2,5-6H2/t9-/m0/s1.
What are the key properties of 6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one?
6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one has a molecular weight of 315.16 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 124885365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).