4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one

C12H17BrN4O — CID 136957017

IUPAC4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCN3CCCC3C2)c1Br
InChIInChI=1S/C12H17BrN4O/c13-10-11(14-7-15-12(10)18)16-8-3-5-17-4-1-2-9(17)6-8/h7-9H,1-6H2,(H2,14,15,16,18)
InChIKeyATVPJHTWKNUKDV-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.57
Rot. Bonds2

About 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one

4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one (PubChem CID 136957017) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one
PubChem CID136957017
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCN3CCCC3C2)c1Br
InChIInChI=1S/C12H17BrN4O/c13-10-11(14-7-15-12(10)18)16-8-3-5-17-4-1-2-9(17)6-8/h7-9H,1-6H2,(H2,14,15,16,18)
InChIKeyATVPJHTWKNUKDV-UHFFFAOYSA-N
XLogP1.57
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136687967
5-bromo-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778295
5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one
CID 136878590
5-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
CID 136879283
5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
CID 136879292
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-bromo-1H-pyrimidin-6-one
CID 136899052
5-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]-1H-pyrimidin-6-one
CID 136955967
5-bromo-4-[(1-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136956058
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956464
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-bromo-1H-pyrimidin-6-one
CID 136956465
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1H-pyrimidin-6-one
CID 136956466
5-bromo-4-[(1-propylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136956480

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one (CID 136957017) is 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCN3CCCC3C2)c1Br.
What is the InChIKey of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one?
The InChIKey is ATVPJHTWKNUKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c13-10-11(14-7-15-12(10)18)16-8-3-5-17-4-1-2-9(17)6-8/h7-9H,1-6H2,(H2,14,15,16,18).
What are the key properties of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one?
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one has a molecular weight of 313.20 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).