(5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione

C22H21N3O6 — CID 101117534

IUPAC(5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc([C@H]2C[C@@H](c3ccc([N+](=O)[O-])cc3)c3c(n(C)c(=O)n(C)c3=O)O2)cc1
InChIInChI=1S/C22H21N3O6/c1-23-20(26)19-17(13-4-8-15(9-5-13)25(28)29)12-18(31-21(19)24(2)22(23)27)14-6-10-16(30-3)11-7-14/h4-11,17-18H,12H2,1-3H3/t17-,18+/m0/s1
InChIKeyGCGNGLRVMCRALZ-ZWKOTPCHSA-N
MW423.43 g/mol
LogP2.66
Rot. Bonds4

About (5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione

(5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione (PubChem CID 101117534) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is (5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione
PubChem CID101117534
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name(5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc([C@H]2C[C@@H](c3ccc([N+](=O)[O-])cc3)c3c(n(C)c(=O)n(C)c3=O)O2)cc1
InChIInChI=1S/C22H21N3O6/c1-23-20(26)19-17(13-4-8-15(9-5-13)25(28)29)12-18(31-21(19)24(2)22(23)27)14-6-10-16(30-3)11-7-14/h4-11,17-18H,12H2,1-3H3/t17-,18+/m0/s1
InChIKeyGCGNGLRVMCRALZ-ZWKOTPCHSA-N
XLogP2.66
TPSA105.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 6925332
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
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
(5S,7S)-7-ethoxy-1,3-dimethyl-5-phenyl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione
CID 102263224
(6S)-4-[(4-methoxyphenyl)methyl]-6-(4-nitrophenyl)morpholin-3-one
CID 67354355
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
(1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 102231019
(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 134832293
2-(4-methoxyphenyl)-1-methyl-3-(4-nitrophenyl)imidazolidine
CID 86073103
(4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrolidin-2-one
CID 11034304
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 6935158
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of (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) is (5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for (5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for (5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione is COc1ccc([C@H]2C[C@@H](c3ccc([N+](=O)[O-])cc3)c3c(n(C)c(=O)n(C)c3=O)O2)cc1.
What is the InChIKey of (5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GCGNGLRVMCRALZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-23-20(26)19-17(13-4-8-15(9-5-13)25(28)29)12-18(31-21(19)24(2)22(23)27)14-6-10-16(30-3)11-7-14/h4-11,17-18H,12H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of (5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione?
(5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione has a molecular weight of 423.43 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-(4-methoxyphenyl)-1,3-dimethyl-5-(4-nitrophenyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 101117534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).