1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one

C15H22N2O3 — CID 58174291

IUPAC1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
SMILESCC1(C)OC[C@H](c2cnc(CC(=O)C(C)(C)C)cn2)O1
InChIInChI=1S/C15H22N2O3/c1-14(2,3)13(18)6-10-7-17-11(8-16-10)12-9-19-15(4,5)20-12/h7-8,12H,6,9H2,1-5H3/t12-/m1/s1
InChIKeyKGYPYLAFUUPKBI-GFCCVEGCSA-N
MW278.35 g/mol
LogP2.46
Rot. Bonds3

About 1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one

1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one (PubChem CID 58174291) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
PubChem CID58174291
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
SMILESCC1(C)OC[C@H](c2cnc(CC(=O)C(C)(C)C)cn2)O1
InChIInChI=1S/C15H22N2O3/c1-14(2,3)13(18)6-10-7-17-11(8-16-10)12-9-19-15(4,5)20-12/h7-8,12H,6,9H2,1-5H3/t12-/m1/s1
InChIKeyKGYPYLAFUUPKBI-GFCCVEGCSA-N
XLogP2.46
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one (CID 58174291) is 1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one is CC1(C)OC[C@H](c2cnc(CC(=O)C(C)(C)C)cn2)O1.
What is the InChIKey of 1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The InChIKey is KGYPYLAFUUPKBI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-14(2,3)13(18)6-10-7-17-11(8-16-10)12-9-19-15(4,5)20-12/h7-8,12H,6,9H2,1-5H3/t12-/m1/s1.
What are the key properties of 1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one has a molecular weight of 278.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 58174291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).