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

C19H12ClF3N4O3S — CID 168879791

IUPAC8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1nc2n(Cc3cnc(Cl)s3)cccc-2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H12ClF3N4O3S/c20-17-24-8-13(31-17)9-26-7-1-2-14-15(26)25-18(29)27(16(14)28)11-3-5-12(6-4-11)30-10-19(21,22)23/h1-8H,9-10H2
InChIKeyRKLAKCIIBZJGMF-UHFFFAOYSA-N
MW468.84 g/mol
LogP3.60
Rot. Bonds5

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

8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 168879791) has the molecular formula C19H12ClF3N4O3S and a molecular weight of 468.84 g/mol. Its IUPAC name is 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID168879791
Molecular FormulaC19H12ClF3N4O3S
Molecular Weight468.84 g/mol
Exact Mass468.03
IUPAC Name8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1nc2n(Cc3cnc(Cl)s3)cccc-2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H12ClF3N4O3S/c20-17-24-8-13(31-17)9-26-7-1-2-14-15(26)25-18(29)27(16(14)28)11-3-5-12(6-4-11)30-10-19(21,22)23/h1-8H,9-10H2
InChIKeyRKLAKCIIBZJGMF-UHFFFAOYSA-N
XLogP3.60
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 168879791) is 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is O=c1nc2n(Cc3cnc(Cl)s3)cccc-2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is RKLAKCIIBZJGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O3S/c20-17-24-8-13(31-17)9-26-7-1-2-14-15(26)25-18(29)27(16(14)28)11-3-5-12(6-4-11)30-10-19(21,22)23/h1-8H,9-10H2.
What are the key properties of 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 468.84 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 168879791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).