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

C19H17N5O8 — CID 102101458

IUPAC1,1',3,3'-tetramethyl-5'-(2-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2,2',4,4',6-pentone
SMILESCN1C(=O)N(C)C(=O)C2(Oc3c(c(=O)n(C)c(=O)n3C)C2c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C19H17N5O8/c1-20-13(25)11-12(9-7-5-6-8-10(9)24(30)31)19(32-14(11)21(2)17(20)28)15(26)22(3)18(29)23(4)16(19)27/h5-8,12H,1-4H3
InChIKeyINPYHXWBLRJQNH-UHFFFAOYSA-N
MW443.37 g/mol
LogP-0.69
Rot. Bonds2

About 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

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 (PubChem CID 102101458) has the molecular formula C19H17N5O8 and a molecular weight of 443.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1',3,3'-tetramethyl-5'-(2-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2,2',4,4',6-pentone
PubChem CID102101458
Molecular FormulaC19H17N5O8
Molecular Weight443.37 g/mol
Exact Mass443.11
IUPAC Name1,1',3,3'-tetramethyl-5'-(2-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2,2',4,4',6-pentone
SMILESCN1C(=O)N(C)C(=O)C2(Oc3c(c(=O)n(C)c(=O)n3C)C2c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C19H17N5O8/c1-20-13(25)11-12(9-7-5-6-8-10(9)24(30)31)19(32-14(11)21(2)17(20)28)15(26)22(3)18(29)23(4)16(19)27/h5-8,12H,1-4H3
InChIKeyINPYHXWBLRJQNH-UHFFFAOYSA-N
XLogP-0.69
TPSA154.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

(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'-pyridin-3-ylspiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2,2',4,4',6-pentone
CID 11488474
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
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'-(4-methoxyphenyl)-1,1',3,3'-tetramethylspiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone
CID 102262091
5-(1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3132928
6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione
CID 59392421
ethyl 1,3-dimethyl-5-(2-nitrophenyl)-2,4-dioxo-7-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 23804678
3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran
CID 22404724
5-(2-nitrophenyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 162329662
methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate
CID 102422371
8-(4-methoxyphenyl)-3,5-dimethyl-13-(2-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 46263100

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)N(C)C(=O)C2(Oc3c(c(=O)n(C)c(=O)n3C)C2c2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 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?
The InChIKey is INPYHXWBLRJQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O8/c1-20-13(25)11-12(9-7-5-6-8-10(9)24(30)31)19(32-14(11)21(2)17(20)28)15(26)22(3)18(29)23(4)16(19)27/h5-8,12H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 443.37 g/mol, XLogP of -0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102101458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).