1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one

C16H27N3O2 — CID 62928469

IUPAC1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one
SMILESCC1CCC(CO)(Nc2nccn(C(C)(C)C)c2=O)CC1
InChIInChI=1S/C16H27N3O2/c1-12-5-7-16(11-20,8-6-12)18-13-14(21)19(10-9-17-13)15(2,3)4/h9-10,12,20H,5-8,11H2,1-4H3,(H,17,18)
InChIKeyMDOXVNHIQAFRKG-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.35
Rot. Bonds3

About 1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one

1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one (PubChem CID 62928469) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one
PubChem CID62928469
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one
SMILESCC1CCC(CO)(Nc2nccn(C(C)(C)C)c2=O)CC1
InChIInChI=1S/C16H27N3O2/c1-12-5-7-16(11-20,8-6-12)18-13-14(21)19(10-9-17-13)15(2,3)4/h9-10,12,20H,5-8,11H2,1-4H3,(H,17,18)
InChIKeyMDOXVNHIQAFRKG-UHFFFAOYSA-N
XLogP2.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one (CID 62928469) is 1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one is CC1CCC(CO)(Nc2nccn(C(C)(C)C)c2=O)CC1.
What is the InChIKey of 1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one?
The InChIKey is MDOXVNHIQAFRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12-5-7-16(11-20,8-6-12)18-13-14(21)19(10-9-17-13)15(2,3)4/h9-10,12,20H,5-8,11H2,1-4H3,(H,17,18).
What are the key properties of 1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one?
1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one has a molecular weight of 293.41 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pyrazin-2-one is sourced from PubChem (CID 62928469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).