4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one

C12H19BrN4O — CID 137015442

IUPAC4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCN2CCCCCC2)c1Br
InChIInChI=1S/C12H19BrN4O/c13-10-11(15-9-16-12(10)18)14-5-8-17-6-3-1-2-4-7-17/h9H,1-8H2,(H2,14,15,16,18)
InChIKeyOKWPKHBYWWAHNS-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.82
Rot. Bonds4

About 4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one

4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 137015442) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one
PubChem CID137015442
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCN2CCCCCC2)c1Br
InChIInChI=1S/C12H19BrN4O/c13-10-11(15-9-16-12(10)18)14-5-8-17-6-3-1-2-4-7-17/h9H,1-8H2,(H2,14,15,16,18)
InChIKeyOKWPKHBYWWAHNS-UHFFFAOYSA-N
XLogP1.82
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one (CID 137015442) is 4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCN2CCCCCC2)c1Br.
What is the InChIKey of 4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is OKWPKHBYWWAHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c13-10-11(15-9-16-12(10)18)14-5-8-17-6-3-1-2-4-7-17/h9H,1-8H2,(H2,14,15,16,18).
What are the key properties of 4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one?
4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 315.22 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 137015442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).