5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione

C19H20N3O4+ — CID 78578027

IUPAC5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
SMILESCOc1ccccc1-c1cc[nH+]c2c1c(=O)[nH]c(=O)n2CC1CCCO1
InChIInChI=1S/C19H19N3O4/c1-25-15-7-3-2-6-13(15)14-8-9-20-17-16(14)18(23)21-19(24)22(17)11-12-5-4-10-26-12/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,21,23,24)/p+1
InChIKeyMZSNUDOMYLWNTQ-UHFFFAOYSA-O
MW354.39 g/mol
LogP1.36
Rot. Bonds4

About 5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione

5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione (PubChem CID 78578027) has the molecular formula C19H20N3O4+ and a molecular weight of 354.39 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
PubChem CID78578027
Molecular FormulaC19H20N3O4+
Molecular Weight354.39 g/mol
Exact Mass354.14
IUPAC Name5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
SMILESCOc1ccccc1-c1cc[nH+]c2c1c(=O)[nH]c(=O)n2CC1CCCO1
InChIInChI=1S/C19H19N3O4/c1-25-15-7-3-2-6-13(15)14-8-9-20-17-16(14)18(23)21-19(24)22(17)11-12-5-4-10-26-12/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,21,23,24)/p+1
InChIKeyMZSNUDOMYLWNTQ-UHFFFAOYSA-O
XLogP1.36
TPSA87.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The IUPAC name of 5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione (CID 78578027) is 5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione.
What is the SMILES notation for 5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The canonical SMILES for 5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione is COc1ccccc1-c1cc[nH+]c2c1c(=O)[nH]c(=O)n2CC1CCCO1.
What is the InChIKey of 5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The InChIKey is MZSNUDOMYLWNTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N3O4/c1-25-15-7-3-2-6-13(15)14-8-9-20-17-16(14)18(23)21-19(24)22(17)11-12-5-4-10-26-12/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,21,23,24)/p+1.
What are the key properties of 5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione has a molecular weight of 354.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione is sourced from PubChem (CID 78578027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).