1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

C18H16F3N3O3 — CID 2354014

IUPAC1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOCCc1cc(C(F)(F)F)c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H16F3N3O3/c1-27-8-7-12-9-13(18(19,20)21)14-15(22-12)24(17(26)23-16(14)25)10-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,23,25,26)
InChIKeyJENVIAOAIOSXPT-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.34
Rot. Bonds5

About 1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 2354014) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID2354014
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOCCc1cc(C(F)(F)F)c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H16F3N3O3/c1-27-8-7-12-9-13(18(19,20)21)14-15(22-12)24(17(26)23-16(14)25)10-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,23,25,26)
InChIKeyJENVIAOAIOSXPT-UHFFFAOYSA-N
XLogP2.34
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 2354014) is 1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is COCCc1cc(C(F)(F)F)c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JENVIAOAIOSXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-27-8-7-12-9-13(18(19,20)21)14-15(22-12)24(17(26)23-16(14)25)10-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,23,25,26).
What are the key properties of 1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 379.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2354014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).