5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one

C10H14BrN3O2 — CID 136696632

IUPAC5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one
SMILESCCOC1CC(Nc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C10H14BrN3O2/c1-2-16-7-3-6(4-7)14-9-8(11)10(15)13-5-12-9/h5-7H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyPMGQUDJBEKLVRU-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.51
Rot. Bonds4

About 5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136696632) has the molecular formula C10H14BrN3O2 and a molecular weight of 288.14 g/mol. Its IUPAC name is 5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one
PubChem CID136696632
Molecular FormulaC10H14BrN3O2
Molecular Weight288.14 g/mol
Exact Mass287.03
IUPAC Name5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one
SMILESCCOC1CC(Nc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C10H14BrN3O2/c1-2-16-7-3-6(4-7)14-9-8(11)10(15)13-5-12-9/h5-7H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyPMGQUDJBEKLVRU-UHFFFAOYSA-N
XLogP1.51
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one (CID 136696632) is 5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one is CCOC1CC(Nc2nc[nH]c(=O)c2Br)C1.
What is the InChIKey of 5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is PMGQUDJBEKLVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2/c1-2-16-7-3-6(4-7)14-9-8(11)10(15)13-5-12-9/h5-7H,2-4H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 288.14 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136696632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).