5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione

C16H15FN3O3+ — CID 78578239

IUPAC5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
SMILESCOCCn1c(=O)[nH]c(=O)c2c(-c3ccc(F)cc3)cc[nH+]c21
InChIInChI=1S/C16H14FN3O3/c1-23-9-8-20-14-13(15(21)19-16(20)22)12(6-7-18-14)10-2-4-11(17)5-3-10/h2-7H,8-9H2,1H3,(H,19,21,22)/p+1
InChIKeyODUSACCKRCSRSP-UHFFFAOYSA-O
MW316.31 g/mol
LogP0.96
Rot. Bonds4

About 5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione

5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione (PubChem CID 78578239) has the molecular formula C16H15FN3O3+ and a molecular weight of 316.31 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
PubChem CID78578239
Molecular FormulaC16H15FN3O3+
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
SMILESCOCCn1c(=O)[nH]c(=O)c2c(-c3ccc(F)cc3)cc[nH+]c21
InChIInChI=1S/C16H14FN3O3/c1-23-9-8-20-14-13(15(21)19-16(20)22)12(6-7-18-14)10-2-4-11(17)5-3-10/h2-7H,8-9H2,1H3,(H,19,21,22)/p+1
InChIKeyODUSACCKRCSRSP-UHFFFAOYSA-O
XLogP0.96
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The IUPAC name of 5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione (CID 78578239) is 5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The canonical SMILES for 5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione is COCCn1c(=O)[nH]c(=O)c2c(-c3ccc(F)cc3)cc[nH+]c21.
What is the InChIKey of 5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The InChIKey is ODUSACCKRCSRSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14FN3O3/c1-23-9-8-20-14-13(15(21)19-16(20)22)12(6-7-18-14)10-2-4-11(17)5-3-10/h2-7H,8-9H2,1H3,(H,19,21,22)/p+1.
What are the key properties of 5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione has a molecular weight of 316.31 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione is sourced from PubChem (CID 78578239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).