5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C26H29N3O4S — CID 50746492

IUPAC5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1ccc(C2CC(=O)Nc3c2c(=O)nc(SCc2cccc(C)c2)n3C)cc1OCC
InChIInChI=1S/C26H29N3O4S/c1-5-32-20-11-10-18(13-21(20)33-6-2)19-14-22(30)27-24-23(19)25(31)28-26(29(24)4)34-15-17-9-7-8-16(3)12-17/h7-13,19H,5-6,14-15H2,1-4H3,(H,27,30)
InChIKeyXFNNEDXBWASDKV-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.65
Rot. Bonds8

About 5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 50746492) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID50746492
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1ccc(C2CC(=O)Nc3c2c(=O)nc(SCc2cccc(C)c2)n3C)cc1OCC
InChIInChI=1S/C26H29N3O4S/c1-5-32-20-11-10-18(13-21(20)33-6-2)19-14-22(30)27-24-23(19)25(31)28-26(29(24)4)34-15-17-9-7-8-16(3)12-17/h7-13,19H,5-6,14-15H2,1-4H3,(H,27,30)
InChIKeyXFNNEDXBWASDKV-UHFFFAOYSA-N
XLogP4.65
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 50746492) is 5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is CCOc1ccc(C2CC(=O)Nc3c2c(=O)nc(SCc2cccc(C)c2)n3C)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is XFNNEDXBWASDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-5-32-20-11-10-18(13-21(20)33-6-2)19-14-22(30)27-24-23(19)25(31)28-26(29(24)4)34-15-17-9-7-8-16(3)12-17/h7-13,19H,5-6,14-15H2,1-4H3,(H,27,30).
What are the key properties of 5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 479.60 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 50746492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).