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

C10H15BrN4O — CID 136879292

IUPAC5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC[C@@H]2CCCN2)c1Br
InChIInChI=1S/C10H15BrN4O/c11-8-9(14-6-15-10(8)16)13-5-3-7-2-1-4-12-7/h6-7,12H,1-5H2,(H2,13,14,15,16)/t7-/m0/s1
InChIKeyATLLYDMWYYQWEK-ZETCQYMHSA-N
MW287.16 g/mol
LogP1.09
Rot. Bonds4

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

5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 136879292) has the molecular formula C10H15BrN4O and a molecular weight of 287.16 g/mol. Its IUPAC name is 5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
PubChem CID136879292
Molecular FormulaC10H15BrN4O
Molecular Weight287.16 g/mol
Exact Mass286.04
IUPAC Name5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC[C@@H]2CCCN2)c1Br
InChIInChI=1S/C10H15BrN4O/c11-8-9(14-6-15-10(8)16)13-5-3-7-2-1-4-12-7/h6-7,12H,1-5H2,(H2,13,14,15,16)/t7-/m0/s1
InChIKeyATLLYDMWYYQWEK-ZETCQYMHSA-N
XLogP1.09
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136672453
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-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731504
5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734045
4-(6-aminohexylamino)-5-bromo-1H-pyrimidin-6-one
CID 136755775
5-bromo-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778295
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 5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one (CID 136879292) is 5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC[C@@H]2CCCN2)c1Br.
What is the InChIKey of 5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is ATLLYDMWYYQWEK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15BrN4O/c11-8-9(14-6-15-10(8)16)13-5-3-7-2-1-4-12-7/h6-7,12H,1-5H2,(H2,13,14,15,16)/t7-/m0/s1.
What are the key properties of 5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one?
5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 287.16 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136879292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).