5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one

C10H16BrN3O2 — CID 136975420

IUPAC5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
SMILESCCC(CC)(CO)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H16BrN3O2/c1-3-10(4-2,5-15)14-8-7(11)9(16)13-6-12-8/h6,15H,3-5H2,1-2H3,(H2,12,13,14,16)
InChIKeyBHKIWFRJGKYCJD-UHFFFAOYSA-N
MW290.16 g/mol
LogP1.50
Rot. Bonds5

About 5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one

5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one (PubChem CID 136975420) has the molecular formula C10H16BrN3O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is 5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
PubChem CID136975420
Molecular FormulaC10H16BrN3O2
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC Name5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
SMILESCCC(CC)(CO)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H16BrN3O2/c1-3-10(4-2,5-15)14-8-7(11)9(16)13-6-12-8/h6,15H,3-5H2,1-2H3,(H2,12,13,14,16)
InChIKeyBHKIWFRJGKYCJD-UHFFFAOYSA-N
XLogP1.50
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703829
5-bromo-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703838
5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730452
5-bromo-4-(3-methylpentan-3-ylamino)-1H-pyrimidin-6-one
CID 136757526
5-bromo-4-[(3-ethyl-2-hydroxypentyl)amino]-1H-pyrimidin-6-one
CID 136817759
5-bromo-4-[(1-hydroxy-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136847962
5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136849672
5-bromo-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one
CID 136864258
5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866836
5-bromo-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870593
5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871936
5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136949430

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one (CID 136975420) is 5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one is CCC(CC)(CO)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
The InChIKey is BHKIWFRJGKYCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-3-10(4-2,5-15)14-8-7(11)9(16)13-6-12-8/h6,15H,3-5H2,1-2H3,(H2,12,13,14,16).
What are the key properties of 5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one has a molecular weight of 290.16 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).