5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one

C10H14BrN3O3 — CID 136967843

IUPAC5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESCOC1CN(c2nc[nH]c(=O)c2Br)CC1OC
InChIInChI=1S/C10H14BrN3O3/c1-16-6-3-14(4-7(6)17-2)9-8(11)10(15)13-5-12-9/h5-7H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyUKUWTUWYPABSES-UHFFFAOYSA-N
MW304.14 g/mol
LogP0.38
Rot. Bonds3

About 5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one

5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136967843) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is 5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136967843
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Name5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESCOC1CN(c2nc[nH]c(=O)c2Br)CC1OC
InChIInChI=1S/C10H14BrN3O3/c1-16-6-3-14(4-7(6)17-2)9-8(11)10(15)13-5-12-9/h5-7H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyUKUWTUWYPABSES-UHFFFAOYSA-N
XLogP0.38
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-pyrrolidin-3-yloxy-1H-pyrimidin-6-one
CID 114586321
5-bromo-4-(2-pyrrolidin-1-ylethoxy)-1H-pyrimidin-6-one
CID 114676266
5-bromo-4-(1-methylpyrrolidin-3-yl)oxy-1H-pyrimidin-6-one
CID 133616542
5-methoxy-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706904
4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706905
4-(3,4-dimethoxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136706910
4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706911
5-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136766523
5-bromo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820298
5-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136825656
5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one
CID 136852198
5-bromo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136868272

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one (CID 136967843) is 5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one is COC1CN(c2nc[nH]c(=O)c2Br)CC1OC.
What is the InChIKey of 5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is UKUWTUWYPABSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3/c1-16-6-3-14(4-7(6)17-2)9-8(11)10(15)13-5-12-9/h5-7H,3-4H2,1-2H3,(H,12,13,15).
What are the key properties of 5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 304.14 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136967843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).