1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone

C19H19N5O7 — CID 102262096

IUPAC1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone
SMILESCN1CN(C)C(=O)C2(Oc3c(c(=O)n(C)c(=O)n3C)C2c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H19N5O7/c1-20-9-21(2)17(27)19(16(20)26)13(10-5-7-11(8-6-10)24(29)30)12-14(25)22(3)18(28)23(4)15(12)31-19/h5-8,13H,9H2,1-4H3
InChIKeyGCHZVFCMMZTSTC-UHFFFAOYSA-N
MW429.39 g/mol
LogP-0.86
Rot. Bonds2

About 1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone

1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone (PubChem CID 102262096) has the molecular formula C19H19N5O7 and a molecular weight of 429.39 g/mol. Its IUPAC name is 1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone.

Molecular Properties

Compound Name1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone
PubChem CID102262096
Molecular FormulaC19H19N5O7
Molecular Weight429.39 g/mol
Exact Mass429.13
IUPAC Name1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone
SMILESCN1CN(C)C(=O)C2(Oc3c(c(=O)n(C)c(=O)n3C)C2c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H19N5O7/c1-20-9-21(2)17(27)19(16(20)26)13(10-5-7-11(8-6-10)24(29)30)12-14(25)22(3)18(28)23(4)15(12)31-19/h5-8,13H,9H2,1-4H3
InChIKeyGCHZVFCMMZTSTC-UHFFFAOYSA-N
XLogP-0.86
TPSA136.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,1',3,3'-tetramethyl-5'-phenylspiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone
CID 102262087
(5'S)-1,1',3,3'-tetramethyl-5'-phenylspiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2,2',4,4',6-pentone
CID 125121936
1,1',3,3'-tetramethyl-5'-(2-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2,2',4,4',6-pentone
CID 102101458
1,1',3,3'-tetramethyl-5'-pyridin-3-ylspiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2,2',4,4',6-pentone
CID 11488474
(5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione
CID 101117534
(6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione
CID 12682591
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044199
6-hydroxy-1,3-dimethyl-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969926
1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 11406665
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one
CID 54572172

Frequently Asked Questions

What is the IUPAC name of 1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone?
The IUPAC name of 1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone (CID 102262096) is 1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone.
What is the SMILES notation for 1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone?
The canonical SMILES for 1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone is CN1CN(C)C(=O)C2(Oc3c(c(=O)n(C)c(=O)n3C)C2c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone?
The InChIKey is GCHZVFCMMZTSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O7/c1-20-9-21(2)17(27)19(16(20)26)13(10-5-7-11(8-6-10)24(29)30)12-14(25)22(3)18(28)23(4)15(12)31-19/h5-8,13H,9H2,1-4H3.
What are the key properties of 1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone?
1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone has a molecular weight of 429.39 g/mol, XLogP of -0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone is sourced from PubChem (CID 102262096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).