4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one

C10H15BrN4O — CID 136929463

IUPAC4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one
SMILESNCCC1CCN(c2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C10H15BrN4O/c11-8-9(13-6-14-10(8)16)15-4-2-7(5-15)1-3-12/h6-7H,1-5,12H2,(H,13,14,16)
InChIKeyORZDSTUZGBNRNH-UHFFFAOYSA-N
MW287.16 g/mol
LogP0.71
Rot. Bonds3

About 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one

4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136929463) has the molecular formula C10H15BrN4O and a molecular weight of 287.16 g/mol. Its IUPAC name is 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one
PubChem CID136929463
Molecular FormulaC10H15BrN4O
Molecular Weight287.16 g/mol
Exact Mass286.04
IUPAC Name4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one
SMILESNCCC1CCN(c2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C10H15BrN4O/c11-8-9(13-6-14-10(8)16)15-4-2-7(5-15)1-3-12/h6-7H,1-5,12H2,(H,13,14,16)
InChIKeyORZDSTUZGBNRNH-UHFFFAOYSA-N
XLogP0.71
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956172
4-(3-amino-4-methylpyrrolidin-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136677206
4-(5-aminopentylamino)-5-bromo-1H-pyrimidin-6-one
CID 136689849
5-bromo-4-[cyclobutylmethyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136716229
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-bromo-1H-pyrimidin-6-one
CID 136730853
5-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731504
5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136758186
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-[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781001
5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781010
5-bromo-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781020

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one (CID 136929463) is 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one is NCCC1CCN(c2nc[nH]c(=O)c2Br)C1.
What is the InChIKey of 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is ORZDSTUZGBNRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O/c11-8-9(13-6-14-10(8)16)15-4-2-7(5-15)1-3-12/h6-7H,1-5,12H2,(H,13,14,16).
What are the key properties of 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 287.16 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136929463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).