(6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione

C20H20N6O4 — CID 67320127

IUPAC(6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
SMILESC[C@@H]1CN2c3ncc(-c4ncccn4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C20H20N6O4/c1-10-9-26-14(11(2)30-10)20(17(27)24-19(29)25-18(20)28)7-12-6-13(8-23-16(12)26)15-21-4-3-5-22-15/h3-6,8,10-11,14H,7,9H2,1-2H3,(H2,24,25,27,28,29)/t10-,11+,14-/m1/s1
InChIKeyGXZGCVITYYIKCX-UHIISALHSA-N
MW408.42 g/mol
LogP0.43
Rot. Bonds1

About (6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione

(6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione (PubChem CID 67320127) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is (6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione.

Molecular Properties

Compound Name(6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
PubChem CID67320127
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name(6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
SMILESC[C@@H]1CN2c3ncc(-c4ncccn4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C20H20N6O4/c1-10-9-26-14(11(2)30-10)20(17(27)24-19(29)25-18(20)28)7-12-6-13(8-23-16(12)26)15-21-4-3-5-22-15/h3-6,8,10-11,14H,7,9H2,1-2H3,(H2,24,25,27,28,29)/t10-,11+,14-/m1/s1
InChIKeyGXZGCVITYYIKCX-UHIISALHSA-N
XLogP0.43
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The IUPAC name of (6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione (CID 67320127) is (6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione.
What is the SMILES notation for (6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The canonical SMILES for (6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione is C[C@@H]1CN2c3ncc(-c4ncccn4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The InChIKey is GXZGCVITYYIKCX-UHIISALHSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-10-9-26-14(11(2)30-10)20(17(27)24-19(29)25-18(20)28)7-12-6-13(8-23-16(12)26)15-21-4-3-5-22-15/h3-6,8,10-11,14H,7,9H2,1-2H3,(H2,24,25,27,28,29)/t10-,11+,14-/m1/s1.
What are the key properties of (6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
(6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione has a molecular weight of 408.42 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione is sourced from PubChem (CID 67320127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).