2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one

C13H15N3O4 — CID 58154487

IUPAC2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one
SMILESCOc1cc(Nc2nccc(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C13H15N3O4/c1-18-9-6-8(7-10(19-2)12(9)20-3)15-13-14-5-4-11(17)16-13/h4-7H,1-3H3,(H2,14,15,16,17)
InChIKeyQIBPBNMUMMYZSD-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.54
Rot. Bonds5

About 2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one

2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one (PubChem CID 58154487) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one
PubChem CID58154487
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one
SMILESCOc1cc(Nc2nccc(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C13H15N3O4/c1-18-9-6-8(7-10(19-2)12(9)20-3)15-13-14-5-4-11(17)16-13/h4-7H,1-3H3,(H2,14,15,16,17)
InChIKeyQIBPBNMUMMYZSD-UHFFFAOYSA-N
XLogP1.54
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one (CID 58154487) is 2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one is COc1cc(Nc2nccc(=O)[nH]2)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one?
The InChIKey is QIBPBNMUMMYZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-18-9-6-8(7-10(19-2)12(9)20-3)15-13-14-5-4-11(17)16-13/h4-7H,1-3H3,(H2,14,15,16,17).
What are the key properties of 2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one?
2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one has a molecular weight of 277.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 58154487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).