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

C22H25N7O4 — CID 67318983

IUPAC(6'aS,7'S,9'R)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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(-c4cnc(N(C)C)nc4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H25N7O4/c1-11-10-29-16(12(2)33-11)22(18(30)26-21(32)27-19(22)31)6-13-5-14(7-23-17(13)29)15-8-24-20(25-9-15)28(3)4/h5,7-9,11-12,16H,6,10H2,1-4H3,(H2,26,27,30,31,32)/t11-,12+,16-/m1/s1
InChIKeyLNGKWOPTHTTZMD-BFQNTYOBSA-N
MW451.49 g/mol
LogP0.50
Rot. Bonds2

About (6'aS,7'S,9'R)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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 67318983) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is (6'aS,7'S,9'R)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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 CID67318983
Molecular FormulaC22H25N7O4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Name(6'aS,7'S,9'R)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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(-c4cnc(N(C)C)nc4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H25N7O4/c1-11-10-29-16(12(2)33-11)22(18(30)26-21(32)27-19(22)31)6-13-5-14(7-23-17(13)29)15-8-24-20(25-9-15)28(3)4/h5,7-9,11-12,16H,6,10H2,1-4H3,(H2,26,27,30,31,32)/t11-,12+,16-/m1/s1
InChIKeyLNGKWOPTHTTZMD-BFQNTYOBSA-N
XLogP0.50
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6'aS,7'S,9'R)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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 67318983) is (6'aS,7'S,9'R)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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(-c4cnc(N(C)C)nc4)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)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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 LNGKWOPTHTTZMD-BFQNTYOBSA-N. The full InChI is InChI=1S/C22H25N7O4/c1-11-10-29-16(12(2)33-11)22(18(30)26-21(32)27-19(22)31)6-13-5-14(7-23-17(13)29)15-8-24-20(25-9-15)28(3)4/h5,7-9,11-12,16H,6,10H2,1-4H3,(H2,26,27,30,31,32)/t11-,12+,16-/m1/s1.
What are the key properties of (6'aS,7'S,9'R)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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 451.49 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aS,7'S,9'R)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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 67318983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).