(9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one

C16H23N5O3 — CID 95125183

IUPAC(9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
SMILESCC(C)c1ncc(C(=O)N2CCN3CCN(C)C(=O)[C@@H]3C2)c(=O)[nH]1
InChIInChI=1S/C16H23N5O3/c1-10(2)13-17-8-11(14(22)18-13)15(23)21-7-6-20-5-4-19(3)16(24)12(20)9-21/h8,10,12H,4-7,9H2,1-3H3,(H,17,18,22)/t12-/m0/s1
InChIKeyVEPGXYSXXOIFHV-LBPRGKRZSA-N
MW333.39 g/mol
LogP-0.51
Rot. Bonds2

About (9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one

(9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (PubChem CID 95125183) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
PubChem CID95125183
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name(9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
SMILESCC(C)c1ncc(C(=O)N2CCN3CCN(C)C(=O)[C@@H]3C2)c(=O)[nH]1
InChIInChI=1S/C16H23N5O3/c1-10(2)13-17-8-11(14(22)18-13)15(23)21-7-6-20-5-4-19(3)16(24)12(20)9-21/h8,10,12H,4-7,9H2,1-3H3,(H,17,18,22)/t12-/m0/s1
InChIKeyVEPGXYSXXOIFHV-LBPRGKRZSA-N
XLogP-0.51
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (CID 95125183) is (9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one is CC(C)c1ncc(C(=O)N2CCN3CCN(C)C(=O)[C@@H]3C2)c(=O)[nH]1.
What is the InChIKey of (9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The InChIKey is VEPGXYSXXOIFHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-10(2)13-17-8-11(14(22)18-13)15(23)21-7-6-20-5-4-19(3)16(24)12(20)9-21/h8,10,12H,4-7,9H2,1-3H3,(H,17,18,22)/t12-/m0/s1.
What are the key properties of (9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
(9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one has a molecular weight of 333.39 g/mol, XLogP of -0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-methyl-2-(6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 95125183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).