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

C11H16BrN3O2 — CID 136754598

IUPAC5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCC2CCCCO2)c1Br
InChIInChI=1S/C11H16BrN3O2/c12-9-10(14-7-15-11(9)16)13-5-4-8-3-1-2-6-17-8/h7-8H,1-6H2,(H2,13,14,15,16)
InChIKeyZCBFCDPXHQRMQW-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.90
Rot. Bonds4

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

5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136754598) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136754598
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCC2CCCCO2)c1Br
InChIInChI=1S/C11H16BrN3O2/c12-9-10(14-7-15-11(9)16)13-5-4-8-3-1-2-6-17-8/h7-8H,1-6H2,(H2,13,14,15,16)
InChIKeyZCBFCDPXHQRMQW-UHFFFAOYSA-N
XLogP1.90
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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-piperidin-2-ylethoxy)-1H-pyrimidin-6-one
CID 114586377
5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136754599
5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136754600
5-amino-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136754604
4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136754606
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
5-bromo-4-[2-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136956264
5-bromo-4-(oxan-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136956337
5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136957033
5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136957037
5-bromo-4-(4-ethoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957565

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one (CID 136754598) is 5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCC2CCCCO2)c1Br.
What is the InChIKey of 5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is ZCBFCDPXHQRMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c12-9-10(14-7-15-11(9)16)13-5-4-8-3-1-2-6-17-8/h7-8H,1-6H2,(H2,13,14,15,16).
What are the key properties of 5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one?
5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 302.17 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136754598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).