4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one

C11H19BrN4O — CID 136864221

IUPAC4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one
SMILESCCC(CC)(CN)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H19BrN4O/c1-3-11(4-2,5-13)6-14-9-8(12)10(17)16-7-15-9/h7H,3-6,13H2,1-2H3,(H2,14,15,16,17)
InChIKeyDXQJCSFCYYGKDT-UHFFFAOYSA-N
MW303.20 g/mol
LogP1.71
Rot. Bonds6

About 4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one

4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136864221) has the molecular formula C11H19BrN4O and a molecular weight of 303.20 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136864221
Molecular FormulaC11H19BrN4O
Molecular Weight303.20 g/mol
Exact Mass302.07
IUPAC Name4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one
SMILESCCC(CC)(CN)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H19BrN4O/c1-3-11(4-2,5-13)6-14-9-8(12)10(17)16-7-15-9/h7H,3-6,13H2,1-2H3,(H2,14,15,16,17)
InChIKeyDXQJCSFCYYGKDT-UHFFFAOYSA-N
XLogP1.71
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one
CID 136701824
5-bromo-4-[(1-ethylcyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136723586
5-bromo-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723597
5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750468
5-bromo-4-[3-(dimethylamino)propyl-ethylamino]-1H-pyrimidin-6-one
CID 136752196
4-[(1-amino-3-methylpentan-3-yl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136757203
5-bromo-4-(3-methylpentan-3-ylamino)-1H-pyrimidin-6-one
CID 136757526
5-bromo-4-(2,2-dimethylbutylamino)-1H-pyrimidin-6-one
CID 136768847
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 136794228
5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794538
4-[(2-amino-3-ethylpentyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136817755
5-bromo-4-[(1-propan-2-ylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136824073

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one (CID 136864221) is 4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one is CCC(CC)(CN)CNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is DXQJCSFCYYGKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN4O/c1-3-11(4-2,5-13)6-14-9-8(12)10(17)16-7-15-9/h7H,3-6,13H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one?
4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 303.20 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-2-ethylbutyl]amino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136864221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).