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

C11H16BrN3O2 — CID 137005006

IUPAC5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1Br)C1CCOCC1
InChIInChI=1S/C11H16BrN3O2/c1-7(8-2-4-17-5-3-8)15-10-9(12)11(16)14-6-13-10/h6-8H,2-5H2,1H3,(H2,13,14,15,16)
InChIKeyLNSKYMFXKOZEKD-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.76
Rot. Bonds3

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

5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 137005006) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID137005006
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1Br)C1CCOCC1
InChIInChI=1S/C11H16BrN3O2/c1-7(8-2-4-17-5-3-8)15-10-9(12)11(16)14-6-13-10/h6-8H,2-5H2,1H3,(H2,13,14,15,16)
InChIKeyLNSKYMFXKOZEKD-UHFFFAOYSA-N
XLogP1.76
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723606
5-chloro-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
CID 136738997
4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
CID 136739000
5-bromo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756220
5-bromo-4-[2-(oxolan-3-yl)ethylamino]-1H-pyrimidin-6-one
CID 136786679
4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one
CID 136819575
5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one
CID 136824070
5-bromo-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136824076
5-amino-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
CID 136824104
5-bromo-4-[(2-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136857181
5-bromo-4-[(2-methyloxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136905793
5-bromo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 136956147

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one (CID 137005006) is 5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one is CC(Nc1nc[nH]c(=O)c1Br)C1CCOCC1.
What is the InChIKey of 5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is LNSKYMFXKOZEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-7(8-2-4-17-5-3-8)15-10-9(12)11(16)14-6-13-10/h6-8H,2-5H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one?
5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 302.17 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137005006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).