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

C21H12F2N4O3S — CID 3616321

IUPAC3-(2,5-difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1cc(F)ccc1F
InChIInChI=1S/C21H12F2N4O3S/c22-12-4-5-14(23)16(9-12)27-20(29)19-15(6-8-31-19)26(21(27)30)11-13-10-18(28)25-7-2-1-3-17(25)24-13/h1-10H,11H2
InChIKeyUBMVSDUDQMQWBC-UHFFFAOYSA-N
MW438.42 g/mol
LogP2.55
Rot. Bonds3

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

3-(2,5-difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 3616321) has the molecular formula C21H12F2N4O3S and a molecular weight of 438.42 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID3616321
Molecular FormulaC21H12F2N4O3S
Molecular Weight438.42 g/mol
Exact Mass438.06
IUPAC Name3-(2,5-difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1cc(F)ccc1F
InChIInChI=1S/C21H12F2N4O3S/c22-12-4-5-14(23)16(9-12)27-20(29)19-15(6-8-31-19)26(21(27)30)11-13-10-18(28)25-7-2-1-3-17(25)24-13/h1-10H,11H2
InChIKeyUBMVSDUDQMQWBC-UHFFFAOYSA-N
XLogP2.55
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(2,5-difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (CID 3616321) is 3-(2,5-difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2,5-difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2,5-difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is O=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is UBMVSDUDQMQWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N4O3S/c22-12-4-5-14(23)16(9-12)27-20(29)19-15(6-8-31-19)26(21(27)30)11-13-10-18(28)25-7-2-1-3-17(25)24-13/h1-10H,11H2.
What are the key properties of 3-(2,5-difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
3-(2,5-difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 438.42 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 3616321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).