(9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C16H22N6O2 — CID 97201492

IUPAC(9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESC=CCc1c(C)nc(N)nc1N1CCN2C(=O)CN(C)C(=O)[C@@H]2C1
InChIInChI=1S/C16H22N6O2/c1-4-5-11-10(2)18-16(17)19-14(11)21-6-7-22-12(8-21)15(24)20(3)9-13(22)23/h4,12H,1,5-9H2,2-3H3,(H2,17,18,19)/t12-/m0/s1
InChIKeyZELMIRCPXKJPBE-LBPRGKRZSA-N
MW330.39 g/mol
LogP-0.42
Rot. Bonds3

About (9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 97201492) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID97201492
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name(9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESC=CCc1c(C)nc(N)nc1N1CCN2C(=O)CN(C)C(=O)[C@@H]2C1
InChIInChI=1S/C16H22N6O2/c1-4-5-11-10(2)18-16(17)19-14(11)21-6-7-22-12(8-21)15(24)20(3)9-13(22)23/h4,12H,1,5-9H2,2-3H3,(H2,17,18,19)/t12-/m0/s1
InChIKeyZELMIRCPXKJPBE-LBPRGKRZSA-N
XLogP-0.42
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 97201492) is (9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is C=CCc1c(C)nc(N)nc1N1CCN2C(=O)CN(C)C(=O)[C@@H]2C1.
What is the InChIKey of (9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is ZELMIRCPXKJPBE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-4-5-11-10(2)18-16(17)19-14(11)21-6-7-22-12(8-21)15(24)20(3)9-13(22)23/h4,12H,1,5-9H2,2-3H3,(H2,17,18,19)/t12-/m0/s1.
What are the key properties of (9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 330.39 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 97201492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).