5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one

C11H16BrN3O2 — CID 136957033

IUPAC5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(C)CC(Nc2nc[nH]c(=O)c2Br)CCO1
InChIInChI=1S/C11H16BrN3O2/c1-11(2)5-7(3-4-17-11)15-9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyFDVFFTMEJPMZRL-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.90
Rot. Bonds2

About 5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136957033) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one
PubChem CID136957033
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(C)CC(Nc2nc[nH]c(=O)c2Br)CCO1
InChIInChI=1S/C11H16BrN3O2/c1-11(2)5-7(3-4-17-11)15-9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyFDVFFTMEJPMZRL-UHFFFAOYSA-N
XLogP1.90
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136754598
5-bromo-4-[(2-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136857181
5-bromo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 136956147
4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136957034
4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957035
5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136957037
5-bromo-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136964233
5-amino-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136976685
5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136976687
4-[(2,2-dimethyloxan-4-yl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136976689
5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
CID 137005006
4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 137015541

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one (CID 136957033) is 5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one is CC1(C)CC(Nc2nc[nH]c(=O)c2Br)CCO1.
What is the InChIKey of 5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is FDVFFTMEJPMZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-11(2)5-7(3-4-17-11)15-9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 302.17 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).