5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one

C9H14BrN3O2 — CID 136956015

IUPAC5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one
SMILESCCOCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2/c1-2-15-5-3-4-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyQJNHPVJUCZOVFD-UHFFFAOYSA-N
MW276.13 g/mol
LogP1.37
Rot. Bonds6

About 5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one

5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one (PubChem CID 136956015) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one
PubChem CID136956015
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one
SMILESCCOCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2/c1-2-15-5-3-4-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyQJNHPVJUCZOVFD-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-[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
4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one
CID 114586369
5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
CID 114586394
5-bromo-4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one
CID 114676277
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-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730520
5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730524
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one (CID 136956015) is 5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one is CCOCCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one?
The InChIKey is QJNHPVJUCZOVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-2-15-5-3-4-11-8-7(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-(3-ethoxypropylamino)-1H-pyrimidin-6-one?
5-bromo-4-(3-ethoxypropylamino)-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-(3-ethoxypropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).