5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one

C11H16BrN3O2 — CID 66310430

IUPAC5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCNC1CCOCC1
InChIInChI=1S/C11H16BrN3O2/c12-10-7-13-8-15(11(10)16)4-3-14-9-1-5-17-6-2-9/h7-9,14H,1-6H2
InChIKeyGDPDOSZKLCRQRU-UHFFFAOYSA-N
MW302.17 g/mol
LogP0.77
Rot. Bonds4

About 5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one

5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one (PubChem CID 66310430) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one
PubChem CID66310430
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCNC1CCOCC1
InChIInChI=1S/C11H16BrN3O2/c12-10-7-13-8-15(11(10)16)4-3-14-9-1-5-17-6-2-9/h7-9,14H,1-6H2
InChIKeyGDPDOSZKLCRQRU-UHFFFAOYSA-N
XLogP0.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-3-(oxan-4-yl)pyrimidin-4-one
CID 166981882
(E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide
CID 170654499
3-[2-(Oxan-4-ylamino)ethyl]pyrimidin-4-one
CID 63794736
2-(5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide
CID 66308428
5-Bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one
CID 66308728
5-Bromo-2-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one
CID 66309890
2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide
CID 66310074
2-(5-bromo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide
CID 66310195
5-Bromo-3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one
CID 66310216
5-Bromo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one
CID 66310266
5-Iodo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one
CID 66310363
2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide
CID 66310669

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one (CID 66310430) is 5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one is O=c1c(Br)cncn1CCNC1CCOCC1.
What is the InChIKey of 5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one?
The InChIKey is GDPDOSZKLCRQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c12-10-7-13-8-15(11(10)16)4-3-14-9-1-5-17-6-2-9/h7-9,14H,1-6H2.
What are the key properties of 5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one?
5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one has a molecular weight of 302.17 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66310430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).