4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one

C11H18N4O3 — CID 135219554

IUPAC4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OC2CNCCC(N)C2)nc[nH]c1=O
InChIInChI=1S/C11H18N4O3/c1-17-9-10(16)14-6-15-11(9)18-8-4-7(12)2-3-13-5-8/h6-8,13H,2-5,12H2,1H3,(H,14,15,16)
InChIKeyXRXZIMOUUAOMKS-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.76
Rot. Bonds3

About 4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one

4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one (PubChem CID 135219554) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one
PubChem CID135219554
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OC2CNCCC(N)C2)nc[nH]c1=O
InChIInChI=1S/C11H18N4O3/c1-17-9-10(16)14-6-15-11(9)18-8-4-7(12)2-3-13-5-8/h6-8,13H,2-5,12H2,1H3,(H,14,15,16)
InChIKeyXRXZIMOUUAOMKS-UHFFFAOYSA-N
XLogP-0.76
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one (CID 135219554) is 4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one is COc1c(OC2CNCCC(N)C2)nc[nH]c1=O.
What is the InChIKey of 4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is XRXZIMOUUAOMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-17-9-10(16)14-6-15-11(9)18-8-4-7(12)2-3-13-5-8/h6-8,13H,2-5,12H2,1H3,(H,14,15,16).
What are the key properties of 4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one?
4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 254.29 g/mol, XLogP of -0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 135219554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).