7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine

C12H17N3 — CID 177123931

IUPAC7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine
SMILESCC1=CN2C=C(C(C)(C)C)N=CC2N=C1
InChIInChI=1S/C12H17N3/c1-9-5-14-11-6-13-10(12(2,3)4)8-15(11)7-9/h5-8,11H,1-4H3
InChIKeyVYYNJIIBHPRLCT-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.57
Rot. Bonds

About 7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine

7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine (PubChem CID 177123931) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine.

Molecular Properties

Compound Name7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine
PubChem CID177123931
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine
SMILESCC1=CN2C=C(C(C)(C)C)N=CC2N=C1
InChIInChI=1S/C12H17N3/c1-9-5-14-11-6-13-10(12(2,3)4)8-15(11)7-9/h5-8,11H,1-4H3
InChIKeyVYYNJIIBHPRLCT-UHFFFAOYSA-N
XLogP2.57
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine?
The IUPAC name of 7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine (CID 177123931) is 7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine.
What is the SMILES notation for 7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine?
The canonical SMILES for 7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine is CC1=CN2C=C(C(C)(C)C)N=CC2N=C1.
What is the InChIKey of 7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine?
The InChIKey is VYYNJIIBHPRLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-9-5-14-11-6-13-10(12(2,3)4)8-15(11)7-9/h5-8,11H,1-4H3.
What are the key properties of 7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine?
7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine has a molecular weight of 203.29 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-methyl-9aH-pyrazino[1,2-a]pyrimidine is sourced from PubChem (CID 177123931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).