3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

C16H10ClF4N3O2 — CID 38666120

IUPAC3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2ccc(F)cc2Cl)c(=O)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C16H10ClF4N3O2/c1-23-13-10(4-5-12(22-13)16(19,20)21)14(25)24(15(23)26)7-8-2-3-9(18)6-11(8)17/h2-6H,7H2,1H3
InChIKeyXPCWEFBMMPULHU-UHFFFAOYSA-N
MW387.72 g/mol
LogP2.95
Rot. Bonds2

About 3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 38666120) has the molecular formula C16H10ClF4N3O2 and a molecular weight of 387.72 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID38666120
Molecular FormulaC16H10ClF4N3O2
Molecular Weight387.72 g/mol
Exact Mass387.04
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2ccc(F)cc2Cl)c(=O)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C16H10ClF4N3O2/c1-23-13-10(4-5-12(22-13)16(19,20)21)14(25)24(15(23)26)7-8-2-3-9(18)6-11(8)17/h2-6H,7H2,1H3
InChIKeyXPCWEFBMMPULHU-UHFFFAOYSA-N
XLogP2.95
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.72
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 38666120) is 3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(Cc2ccc(F)cc2Cl)c(=O)c2ccc(C(F)(F)F)nc21.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is XPCWEFBMMPULHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N3O2/c1-23-13-10(4-5-12(22-13)16(19,20)21)14(25)24(15(23)26)7-8-2-3-9(18)6-11(8)17/h2-6H,7H2,1H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 387.72 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 38666120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).