(2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C21H21N5O4 — CID 58847041

IUPAC(2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESC[C@@H]1CN2c3ccc(-c4ncccn4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H21N5O4/c1-11-10-26-15-5-4-13(17-22-6-3-7-23-17)8-14(15)9-21(16(26)12(2)30-11)18(27)24-20(29)25-19(21)28/h3-8,11-12,16H,9-10H2,1-2H3,(H2,24,25,27,28,29)/t11-,12+,16-/m1/s1
InChIKeyGQUVXATTXCQZBS-BFQNTYOBSA-N
MW407.43 g/mol
LogP1.03
Rot. Bonds1

About (2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

(2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 58847041) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID58847041
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name(2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESC[C@@H]1CN2c3ccc(-c4ncccn4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H21N5O4/c1-11-10-26-15-5-4-13(17-22-6-3-7-23-17)8-14(15)9-21(16(26)12(2)30-11)18(27)24-20(29)25-19(21)28/h3-8,11-12,16H,9-10H2,1-2H3,(H2,24,25,27,28,29)/t11-,12+,16-/m1/s1
InChIKeyGQUVXATTXCQZBS-BFQNTYOBSA-N
XLogP1.03
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The IUPAC name of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 58847041) is (2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The canonical SMILES for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is C[C@@H]1CN2c3ccc(-c4ncccn4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The InChIKey is GQUVXATTXCQZBS-BFQNTYOBSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-11-10-26-15-5-4-13(17-22-6-3-7-23-17)8-14(15)9-21(16(26)12(2)30-11)18(27)24-20(29)25-19(21)28/h3-8,11-12,16H,9-10H2,1-2H3,(H2,24,25,27,28,29)/t11-,12+,16-/m1/s1.
What are the key properties of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione has a molecular weight of 407.43 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 58847041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).