2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid

C17H20N4O6S — CID 135925124

IUPAC2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid
SMILESCOc1ccc(O)c(Cc2cnc3nc(N)[nH]c(=O)c3c2C)c1.CS(=O)(=O)O
InChIInChI=1S/C16H16N4O3.CH4O3S/c1-8-10(5-9-6-11(23-2)3-4-12(9)21)7-18-14-13(8)15(22)20-16(17)19-14;1-5(2,3)4/h3-4,6-7,21H,5H2,1-2H3,(H3,17,18,19,20,22);1H3,(H,2,3,4)
InChIKeyNDIYJOLWEADXQZ-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.02
Rot. Bonds3

About 2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid

2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid (PubChem CID 135925124) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid.

Molecular Properties

Compound Name2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid
PubChem CID135925124
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Name2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid
SMILESCOc1ccc(O)c(Cc2cnc3nc(N)[nH]c(=O)c3c2C)c1.CS(=O)(=O)O
InChIInChI=1S/C16H16N4O3.CH4O3S/c1-8-10(5-9-6-11(23-2)3-4-12(9)21)7-18-14-13(8)15(22)20-16(17)19-14;1-5(2,3)4/h3-4,6-7,21H,5H2,1-2H3,(H3,17,18,19,20,22);1H3,(H,2,3,4)
InChIKeyNDIYJOLWEADXQZ-UHFFFAOYSA-N
XLogP1.02
TPSA168.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid?
The IUPAC name of 2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid (CID 135925124) is 2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid.
What is the SMILES notation for 2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid?
The canonical SMILES for 2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid is COc1ccc(O)c(Cc2cnc3nc(N)[nH]c(=O)c3c2C)c1.CS(=O)(=O)O.
What is the InChIKey of 2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid?
The InChIKey is NDIYJOLWEADXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3.CH4O3S/c1-8-10(5-9-6-11(23-2)3-4-12(9)21)7-18-14-13(8)15(22)20-16(17)19-14;1-5(2,3)4/h3-4,6-7,21H,5H2,1-2H3,(H3,17,18,19,20,22);1H3,(H,2,3,4).
What are the key properties of 2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid?
2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid has a molecular weight of 408.44 g/mol, XLogP of 1.02, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;methanesulfonic acid is sourced from PubChem (CID 135925124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).