8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione

C18H9ClF2N4O4S — CID 168879665

IUPAC8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1nc2n(Cc3cnc(Cl)s3)cccc-2c(=O)n1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H9ClF2N4O4S/c19-16-22-7-10(30-16)8-24-5-1-2-11-14(24)23-17(27)25(15(11)26)9-3-4-12-13(6-9)29-18(20,21)28-12/h1-7H,8H2
InChIKeyRKHGAYKZPVREQZ-UHFFFAOYSA-N
MW450.81 g/mol
LogP2.98
Rot. Bonds3

About 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione

8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 168879665) has the molecular formula C18H9ClF2N4O4S and a molecular weight of 450.81 g/mol. Its IUPAC name is 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID168879665
Molecular FormulaC18H9ClF2N4O4S
Molecular Weight450.81 g/mol
Exact Mass450.00
IUPAC Name8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1nc2n(Cc3cnc(Cl)s3)cccc-2c(=O)n1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H9ClF2N4O4S/c19-16-22-7-10(30-16)8-24-5-1-2-11-14(24)23-17(27)25(15(11)26)9-3-4-12-13(6-9)29-18(20,21)28-12/h1-7H,8H2
InChIKeyRKHGAYKZPVREQZ-UHFFFAOYSA-N
XLogP2.98
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.81
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 168879665) is 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione is O=c1nc2n(Cc3cnc(Cl)s3)cccc-2c(=O)n1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is RKHGAYKZPVREQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF2N4O4S/c19-16-22-7-10(30-16)8-24-5-1-2-11-14(24)23-17(27)25(15(11)26)9-3-4-12-13(6-9)29-18(20,21)28-12/h1-7H,8H2.
What are the key properties of 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione?
8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 450.81 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 168879665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).