5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one

C9H14BrN3O2 — CID 136956371

IUPAC5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one
SMILESCOCCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2/c1-15-5-3-2-4-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyIZZDWXRBTCUGKB-UHFFFAOYSA-N
MW276.13 g/mol
LogP1.37
Rot. Bonds6

About 5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one

5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one (PubChem CID 136956371) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one
PubChem CID136956371
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one
SMILESCOCCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2/c1-15-5-3-2-4-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyIZZDWXRBTCUGKB-UHFFFAOYSA-N
XLogP1.37
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.37
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
4-[3-(2-aminoethoxy)propylamino]-5-bromo-1H-pyrimidin-6-one
CID 136730543
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-(5-methoxypentylamino)-1H-pyrimidin-6-one
CID 136786670
5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805750
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one (CID 136956371) is 5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one is COCCCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one?
The InChIKey is IZZDWXRBTCUGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-15-5-3-2-4-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one?
5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one has a molecular weight of 276.13 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).