(5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione

C21H28N2O6 — CID 134866559

IUPAC(5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione
SMILESCCOC1(OCC)Oc2c(c(=O)n(C)c(=O)n2C)[C@H](c2ccc(OC)cc2)[C@H]1C
InChIInChI=1S/C21H28N2O6/c1-7-27-21(28-8-2)13(3)16(14-9-11-15(26-6)12-10-14)17-18(24)22(4)20(25)23(5)19(17)29-21/h9-13,16H,7-8H2,1-6H3/t13-,16+/m1/s1
InChIKeyUPMMAJMGJGLHTI-CJNGLKHVSA-N
MW404.46 g/mol
LogP1.98
Rot. Bonds6

About (5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione

(5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione (PubChem CID 134866559) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is (5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione
PubChem CID134866559
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name(5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione
SMILESCCOC1(OCC)Oc2c(c(=O)n(C)c(=O)n2C)[C@H](c2ccc(OC)cc2)[C@H]1C
InChIInChI=1S/C21H28N2O6/c1-7-27-21(28-8-2)13(3)16(14-9-11-15(26-6)12-10-14)17-18(24)22(4)20(25)23(5)19(17)29-21/h9-13,16H,7-8H2,1-6H3/t13-,16+/m1/s1
InChIKeyUPMMAJMGJGLHTI-CJNGLKHVSA-N
XLogP1.98
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-(4-methoxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 42651997
(5R)-5-(4-methoxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 29134316
5-(4-methoxyphenyl)-1,3-dimethyl-5,6-dihydropyrido[4,3-d]pyrimidine-2,4-dione
CID 57338633
(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
ethyl (5S)-7-amino-5-(2,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
CID 8614079
(5R)-7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 126085811
5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione
CID 102126121
2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 78577546
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18866920
N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-(4-methoxyphenyl)acetamide
CID 16840940
(5R)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-7-methoxy-1,3-dimethyl-5H-chromeno[2,3-d]pyrimidine-2,4-dione
CID 40977708

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of (5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione (CID 134866559) is (5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for (5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for (5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione is CCOC1(OCC)Oc2c(c(=O)n(C)c(=O)n2C)[C@H](c2ccc(OC)cc2)[C@H]1C.
What is the InChIKey of (5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione?
The InChIKey is UPMMAJMGJGLHTI-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-7-27-21(28-8-2)13(3)16(14-9-11-15(26-6)12-10-14)17-18(24)22(4)20(25)23(5)19(17)29-21/h9-13,16H,7-8H2,1-6H3/t13-,16+/m1/s1.
What are the key properties of (5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione?
(5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione has a molecular weight of 404.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-7,7-diethoxy-5-(4-methoxyphenyl)-1,3,6-trimethyl-5,6-dihydropyrano[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 134866559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).