5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one

C9H14BrN3O3 — CID 136852198

IUPAC5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one
SMILESCOCC(CNc1nc[nH]c(=O)c1Br)OC
InChIInChI=1S/C9H14BrN3O3/c1-15-4-6(16-2)3-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyIFWNIEOCNZWJBN-UHFFFAOYSA-N
MW292.13 g/mol
LogP0.61
Rot. Bonds6

About 5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one

5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one (PubChem CID 136852198) has the molecular formula C9H14BrN3O3 and a molecular weight of 292.13 g/mol. Its IUPAC name is 5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one
PubChem CID136852198
Molecular FormulaC9H14BrN3O3
Molecular Weight292.13 g/mol
Exact Mass291.02
IUPAC Name5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one
SMILESCOCC(CNc1nc[nH]c(=O)c1Br)OC
InChIInChI=1S/C9H14BrN3O3/c1-15-4-6(16-2)3-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyIFWNIEOCNZWJBN-UHFFFAOYSA-N
XLogP0.61
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-[(6-methylmorpholin-2-yl)methoxy]-1H-pyrimidin-6-one
CID 113718889
5-bromo-4-[1-(methylamino)propan-2-yloxy]-1H-pyrimidin-6-one
CID 114586312
5-bromo-4-(morpholin-2-ylmethoxy)-1H-pyrimidin-6-one
CID 114586611
4-[3-(2-aminoethoxy)propylamino]-5-bromo-1H-pyrimidin-6-one
CID 136730543
4-[2-(aminomethyl)-6-methylmorpholin-4-yl]-5-bromo-1H-pyrimidin-6-one
CID 136783265
5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805767
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-chloro-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one
CID 136852194
4-(2,3-dimethoxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136852195
4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one
CID 136852197
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-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one (CID 136852198) is 5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one is COCC(CNc1nc[nH]c(=O)c1Br)OC.
What is the InChIKey of 5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one?
The InChIKey is IFWNIEOCNZWJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O3/c1-15-4-6(16-2)3-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one?
5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one has a molecular weight of 292.13 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136852198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).