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

C25H22N4O3S — CID 4253419

IUPAC3-(3,4-dimethylphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1C
InChIInChI=1S/C25H22N4O3S/c1-14-8-9-19(11-15(14)2)29-23(31)22-16(3)17(4)33-24(22)28(25(29)32)13-18-12-21(30)27-10-6-5-7-20(27)26-18/h5-12H,13H2,1-4H3
InChIKeyKLQGMJAALSYNHX-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.50
Rot. Bonds3

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

3-(3,4-dimethylphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 4253419) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID4253419
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name3-(3,4-dimethylphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1C
InChIInChI=1S/C25H22N4O3S/c1-14-8-9-19(11-15(14)2)29-23(31)22-16(3)17(4)33-24(22)28(25(29)32)13-18-12-21(30)27-10-6-5-7-20(27)26-18/h5-12H,13H2,1-4H3
InChIKeyKLQGMJAALSYNHX-UHFFFAOYSA-N
XLogP3.50
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 4253419) is 3-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is Cc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is KLQGMJAALSYNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-14-8-9-19(11-15(14)2)29-23(31)22-16(3)17(4)33-24(22)28(25(29)32)13-18-12-21(30)27-10-6-5-7-20(27)26-18/h5-12H,13H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
3-(3,4-dimethylphenyl)-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 458.54 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-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 4253419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).