5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one

C12H21N3O4 — CID 136976953

IUPAC5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one
SMILESCOCCOCCCCNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C12H21N3O4/c1-17-7-8-19-6-4-3-5-13-11-10(18-2)12(16)15-9-14-11/h9H,3-8H2,1-2H3,(H2,13,14,15,16)
InChIKeyHKQLXNGGTWTIEP-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.63
Rot. Bonds10

About 5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one

5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one (PubChem CID 136976953) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one
PubChem CID136976953
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one
SMILESCOCCOCCCCNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C12H21N3O4/c1-17-7-8-19-6-4-3-5-13-11-10(18-2)12(16)15-9-14-11/h9H,3-8H2,1-2H3,(H2,13,14,15,16)
InChIKeyHKQLXNGGTWTIEP-UHFFFAOYSA-N
XLogP0.63
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one (CID 136976953) is 5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one is COCCOCCCCNc1nc[nH]c(=O)c1OC.
What is the InChIKey of 5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one?
The InChIKey is HKQLXNGGTWTIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-17-7-8-19-6-4-3-5-13-11-10(18-2)12(16)15-9-14-11/h9H,3-8H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one?
5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one has a molecular weight of 271.32 g/mol, XLogP of 0.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).