2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one

C16H21N3O5 — CID 70473245

IUPAC2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one
SMILESCOCCOc1c(OC)cc(Cc2cnc(N)[nH]c2=O)cc1OC
InChIInChI=1S/C16H21N3O5/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-18-16(17)19-15(11)20/h7-9H,4-6H2,1-3H3,(H3,17,18,19,20)
InChIKeyYFOIFJSLMDEORM-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.99
Rot. Bonds8

About 2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one

2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one (PubChem CID 70473245) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one
PubChem CID70473245
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one
SMILESCOCCOc1c(OC)cc(Cc2cnc(N)[nH]c2=O)cc1OC
InChIInChI=1S/C16H21N3O5/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-18-16(17)19-15(11)20/h7-9H,4-6H2,1-3H3,(H3,17,18,19,20)
InChIKeyYFOIFJSLMDEORM-UHFFFAOYSA-N
XLogP0.99
TPSA108.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one (CID 70473245) is 2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one is COCCOc1c(OC)cc(Cc2cnc(N)[nH]c2=O)cc1OC.
What is the InChIKey of 2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
The InChIKey is YFOIFJSLMDEORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-18-16(17)19-15(11)20/h7-9H,4-6H2,1-3H3,(H3,17,18,19,20).
What are the key properties of 2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one has a molecular weight of 335.36 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 70473245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).