1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one

C19H20N4O4 — CID 158183969

IUPAC1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cc(N(O)O)ccc2C)nc1=O
InChIInChI=1S/C19H20N4O4/c1-13-8-9-15(23(25)26)10-16(13)20-19-21-18(24)17(27-2)12-22(19)11-14-6-4-3-5-7-14/h3-10,12,25-26H,11H2,1-2H3,(H,20,21,24)
InChIKeyFYXSZTVGNFZFPY-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.94
Rot. Bonds6

About 1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one

1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one (PubChem CID 158183969) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one
PubChem CID158183969
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cc(N(O)O)ccc2C)nc1=O
InChIInChI=1S/C19H20N4O4/c1-13-8-9-15(23(25)26)10-16(13)20-19-21-18(24)17(27-2)12-22(19)11-14-6-4-3-5-7-14/h3-10,12,25-26H,11H2,1-2H3,(H,20,21,24)
InChIKeyFYXSZTVGNFZFPY-UHFFFAOYSA-N
XLogP2.94
TPSA99.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one (CID 158183969) is 1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccccc2)c(Nc2cc(N(O)O)ccc2C)nc1=O.
What is the InChIKey of 1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one?
The InChIKey is FYXSZTVGNFZFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-13-8-9-15(23(25)26)10-16(13)20-19-21-18(24)17(27-2)12-22(19)11-14-6-4-3-5-7-14/h3-10,12,25-26H,11H2,1-2H3,(H,20,21,24).
What are the key properties of 1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one?
1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one has a molecular weight of 368.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 158183969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).