3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione

C25H22N4O4S — CID 5065313

IUPAC3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1
InChIInChI=1S/C25H22N4O4S/c1-4-33-19-10-8-18(9-11-19)29-23(31)22-15(2)16(3)34-24(22)28(25(29)32)14-17-13-21(30)27-12-6-5-7-20(27)26-17/h5-13H,4,14H2,1-3H3
InChIKeyJCLCWXBJQRKZAM-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.29
Rot. Bonds5

About 3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione

3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 5065313) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID5065313
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1
InChIInChI=1S/C25H22N4O4S/c1-4-33-19-10-8-18(9-11-19)29-23(31)22-15(2)16(3)34-24(22)28(25(29)32)14-17-13-21(30)27-12-6-5-7-20(27)26-17/h5-13H,4,14H2,1-3H3
InChIKeyJCLCWXBJQRKZAM-UHFFFAOYSA-N
XLogP3.29
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 5065313) is 3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JCLCWXBJQRKZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-4-33-19-10-8-18(9-11-19)29-23(31)22-15(2)16(3)34-24(22)28(25(29)32)14-17-13-21(30)27-12-6-5-7-20(27)26-17/h5-13H,4,14H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 474.54 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5065313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).