(6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione

C13H16N6O2 — CID 135417051

IUPAC(6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCc1cc(C)nc(/N=C2\NC(=O)CC3C(=O)NCCN23)n1
InChIInChI=1S/C13H16N6O2/c1-7-5-8(2)16-12(15-7)18-13-17-10(20)6-9-11(21)14-3-4-19(9)13/h5,9H,3-4,6H2,1-2H3,(H,14,21)(H,15,16,17,18,20)
InChIKeyWSIANLCKWHPVRA-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.60
Rot. Bonds1

About (6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione

(6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 135417051) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is (6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name(6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID135417051
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name(6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCc1cc(C)nc(/N=C2\NC(=O)CC3C(=O)NCCN23)n1
InChIInChI=1S/C13H16N6O2/c1-7-5-8(2)16-12(15-7)18-13-17-10(20)6-9-11(21)14-3-4-19(9)13/h5,9H,3-4,6H2,1-2H3,(H,14,21)(H,15,16,17,18,20)
InChIKeyWSIANLCKWHPVRA-UHFFFAOYSA-N
XLogP-0.60
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of (6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione (CID 135417051) is (6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione.
What is the SMILES notation for (6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for (6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione is Cc1cc(C)nc(/N=C2\NC(=O)CC3C(=O)NCCN23)n1.
What is the InChIKey of (6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is WSIANLCKWHPVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-7-5-8(2)16-12(15-7)18-13-17-10(20)6-9-11(21)14-3-4-19(9)13/h5,9H,3-4,6H2,1-2H3,(H,14,21)(H,15,16,17,18,20).
What are the key properties of (6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione?
(6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 288.31 g/mol, XLogP of -0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(4,6-dimethylpyrimidin-2-yl)imino-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 135417051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).