5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one

C9H13BrClN3O2 — CID 136805750

IUPAC5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one
SMILESCOCC(Cl)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrClN3O2/c1-16-4-6(11)2-3-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyDDIBZEPUCJZJOE-UHFFFAOYSA-N
MW310.58 g/mol
LogP1.59
Rot. Bonds6

About 5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136805750) has the molecular formula C9H13BrClN3O2 and a molecular weight of 310.58 g/mol. Its IUPAC name is 5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one
PubChem CID136805750
Molecular FormulaC9H13BrClN3O2
Molecular Weight310.58 g/mol
Exact Mass308.99
IUPAC Name5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one
SMILESCOCC(Cl)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrClN3O2/c1-16-4-6(11)2-3-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyDDIBZEPUCJZJOE-UHFFFAOYSA-N
XLogP1.59
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.58
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730520
5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
CID 136772481
5-chloro-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805748
4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805749
5-bromo-4-[(1-chloro-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870575
5-bromo-4-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901081
5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one
CID 136902372
5-bromo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one
CID 136956371
5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one
CID 136971828
5-bromo-4-(3-chloropropylamino)-1H-pyrimidin-6-one
CID 136971846
5-bromo-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136971863
5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one
CID 136971872

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one (CID 136805750) is 5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one is COCC(Cl)CCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is DDIBZEPUCJZJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClN3O2/c1-16-4-6(11)2-3-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 310.58 g/mol, XLogP of 1.59, 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-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136805750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).