5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one

C11H18BrN3O2 — CID 136883384

IUPAC5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one
SMILESCC(C)OCCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H18BrN3O2/c1-8(2)17-6-4-3-5-13-10-9(12)11(16)15-7-14-10/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16)
InChIKeyOXQJKDKSTBDVBD-UHFFFAOYSA-N
MW304.19 g/mol
LogP2.15
Rot. Bonds7

About 5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one

5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one (PubChem CID 136883384) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one
PubChem CID136883384
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one
SMILESCC(C)OCCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H18BrN3O2/c1-8(2)17-6-4-3-5-13-10-9(12)11(16)15-7-14-10/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16)
InChIKeyOXQJKDKSTBDVBD-UHFFFAOYSA-N
XLogP2.15
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696632
5-bromo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696641
5-bromo-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723597
5-bromo-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136764962
5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one
CID 136764990
5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772475
5-bromo-4-[(3-methoxycyclopentyl)amino]-1H-pyrimidin-6-one
CID 136785538
5-bromo-4-(5-methoxypentylamino)-1H-pyrimidin-6-one
CID 136786670
4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136805762
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-[(2-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136857181

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one (CID 136883384) is 5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one is CC(C)OCCCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one?
The InChIKey is OXQJKDKSTBDVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-8(2)17-6-4-3-5-13-10-9(12)11(16)15-7-14-10/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one?
5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one has a molecular weight of 304.19 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136883384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).