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

C23H17ClN4O3S — CID 4534488

IUPAC3-(4-chlorophenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C23H17ClN4O3S/c1-13-14(2)32-22-20(13)21(30)28(17-8-6-15(24)7-9-17)23(31)27(22)12-16-11-19(29)26-10-4-3-5-18(26)25-16/h3-11H,12H2,1-2H3
InChIKeyXXOHMBZCXRWZCG-UHFFFAOYSA-N
MW464.93 g/mol
LogP3.54
Rot. Bonds3

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

3-(4-chlorophenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 4534488) has the molecular formula C23H17ClN4O3S and a molecular weight of 464.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-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-chlorophenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID4534488
Molecular FormulaC23H17ClN4O3S
Molecular Weight464.93 g/mol
Exact Mass464.07
IUPAC Name3-(4-chlorophenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C23H17ClN4O3S/c1-13-14(2)32-22-20(13)21(30)28(17-8-6-15(24)7-9-17)23(31)27(22)12-16-11-19(29)26-10-4-3-5-18(26)25-16/h3-11H,12H2,1-2H3
InChIKeyXXOHMBZCXRWZCG-UHFFFAOYSA-N
XLogP3.54
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-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-chlorophenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 4534488) is 3-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is Cc1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1cc(=O)n2ccccc2n1.
What is the InChIKey of 3-(4-chlorophenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is XXOHMBZCXRWZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S/c1-13-14(2)32-22-20(13)21(30)28(17-8-6-15(24)7-9-17)23(31)27(22)12-16-11-19(29)26-10-4-3-5-18(26)25-16/h3-11H,12H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
3-(4-chlorophenyl)-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 464.93 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-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 4534488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).