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

C11H15BrN4O — CID 136956407

IUPAC5-bromo-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCN3CCCC23)c1Br
InChIInChI=1S/C11H15BrN4O/c12-9-10(13-6-14-11(9)17)15-7-3-5-16-4-1-2-8(7)16/h6-8H,1-5H2,(H2,13,14,15,17)
InChIKeyLBGKDPPVJKAPDJ-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.18
Rot. Bonds2

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

5-bromo-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one (PubChem CID 136956407) has the molecular formula C11H15BrN4O and a molecular weight of 299.17 g/mol. Its IUPAC name is 5-bromo-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one
PubChem CID136956407
Molecular FormulaC11H15BrN4O
Molecular Weight299.17 g/mol
Exact Mass298.04
IUPAC Name5-bromo-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCN3CCCC23)c1Br
InChIInChI=1S/C11H15BrN4O/c12-9-10(13-6-14-11(9)17)15-7-3-5-16-4-1-2-8(7)16/h6-8H,1-5H2,(H2,13,14,15,17)
InChIKeyLBGKDPPVJKAPDJ-UHFFFAOYSA-N
XLogP1.18
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731504
5-bromo-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780969
5-bromo-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780976
5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781010
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-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 136900917
5-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136956011
4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956405
4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one
CID 136956408
5-bromo-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136956426
5-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one
CID 136975016

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one (CID 136956407) is 5-bromo-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCN3CCCC23)c1Br.
What is the InChIKey of 5-bromo-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one?
The InChIKey is LBGKDPPVJKAPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O/c12-9-10(13-6-14-11(9)17)15-7-3-5-16-4-1-2-8(7)16/h6-8H,1-5H2,(H2,13,14,15,17).
What are the key properties of 5-bromo-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one has a molecular weight of 299.17 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).