5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one

C8H12BrN3O2 — CID 136955940

IUPAC5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCOCC(C)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyITVNESMMJKVTPA-UHFFFAOYSA-N
MW262.11 g/mol
LogP0.98
Rot. Bonds4

About 5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one

5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136955940) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136955940
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCOCC(C)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyITVNESMMJKVTPA-UHFFFAOYSA-N
XLogP0.98
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896835
5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956680
5-bromo-2-[[(2R)-1-methoxypropan-2-yl]amino]-3-methylpyrimidin-4-one
CID 168966510
5-Bromo-2-(1-methoxypropan-2-ylamino)-3-methylpyrimidin-4-one
CID 169748972
5-bromo-4-[2-(methylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586302
5-bromo-4-[1-(methylamino)propan-2-yloxy]-1H-pyrimidin-6-one
CID 114586312
5-bromo-4-[2-(ethylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586331
5-bromo-4-[2-(propylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586340
5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586385
4-(2-amino-2-methylpropoxy)-5-bromo-1H-pyrimidin-6-one
CID 114586457
5-bromo-4-[2-(dimethylamino)ethoxy]-1H-pyrimidin-6-one
CID 114676263
5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one
CID 114676538

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one (CID 136955940) is 5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one is COCC(C)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is ITVNESMMJKVTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 262.11 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136955940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).