methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate

C23H22N4O7S — CID 40864272

IUPACmethyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(-c3ccc(OC)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)o1
InChIInChI=1S/C23H22N4O7S/c1-26-19-17(21(28)27(2)23(26)30)20(35-11-13-7-9-15(34-13)22(29)33-5)25-18(24-19)12-6-8-14(31-3)16(10-12)32-4/h6-10H,11H2,1-5H3
InChIKeySPOHXPGATVNLSM-UHFFFAOYSA-N
MW498.52 g/mol
LogP2.38
Rot. Bonds7

About methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 40864272) has the molecular formula C23H22N4O7S and a molecular weight of 498.52 g/mol. Its IUPAC name is methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID40864272
Molecular FormulaC23H22N4O7S
Molecular Weight498.52 g/mol
Exact Mass498.12
IUPAC Namemethyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(-c3ccc(OC)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)o1
InChIInChI=1S/C23H22N4O7S/c1-26-19-17(21(28)27(2)23(26)30)20(35-11-13-7-9-15(34-13)22(29)33-5)25-18(24-19)12-6-8-14(31-3)16(10-12)32-4/h6-10H,11H2,1-5H3
InChIKeySPOHXPGATVNLSM-UHFFFAOYSA-N
XLogP2.38
TPSA127.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate (CID 40864272) is methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(-c3ccc(OC)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)o1.
What is the InChIKey of methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is SPOHXPGATVNLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O7S/c1-26-19-17(21(28)27(2)23(26)30)20(35-11-13-7-9-15(34-13)22(29)33-5)25-18(24-19)12-6-8-14(31-3)16(10-12)32-4/h6-10H,11H2,1-5H3.
What are the key properties of methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 498.52 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 40864272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).