3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

C22H16ClF3N4O3 — CID 55997921

IUPAC3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2cc(Cl)ccc2OCc2cccnc2)c(=O)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C22H16ClF3N4O3/c1-29-19-16(5-7-18(28-19)22(24,25)26)20(31)30(21(29)32)11-14-9-15(23)4-6-17(14)33-12-13-3-2-8-27-10-13/h2-10H,11-12H2,1H3
InChIKeySDEJDLYHKFAYPO-UHFFFAOYSA-N
MW476.84 g/mol
LogP3.79
Rot. Bonds5

About 3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 55997921) has the molecular formula C22H16ClF3N4O3 and a molecular weight of 476.84 g/mol. Its IUPAC name is 3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID55997921
Molecular FormulaC22H16ClF3N4O3
Molecular Weight476.84 g/mol
Exact Mass476.09
IUPAC Name3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2cc(Cl)ccc2OCc2cccnc2)c(=O)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C22H16ClF3N4O3/c1-29-19-16(5-7-18(28-19)22(24,25)26)20(31)30(21(29)32)11-14-9-15(23)4-6-17(14)33-12-13-3-2-8-27-10-13/h2-10H,11-12H2,1H3
InChIKeySDEJDLYHKFAYPO-UHFFFAOYSA-N
XLogP3.79
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.84
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 55997921) is 3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(Cc2cc(Cl)ccc2OCc2cccnc2)c(=O)c2ccc(C(F)(F)F)nc21.
What is the InChIKey of 3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SDEJDLYHKFAYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O3/c1-29-19-16(5-7-18(28-19)22(24,25)26)20(31)30(21(29)32)11-14-9-15(23)4-6-17(14)33-12-13-3-2-8-27-10-13/h2-10H,11-12H2,1H3.
What are the key properties of 3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 476.84 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 55997921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).