5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one

C9H13BrClN3O2 — CID 136730520

IUPAC5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOCCCl)c1Br
InChIInChI=1S/C9H13BrClN3O2/c10-7-8(13-6-14-9(7)15)12-3-1-4-16-5-2-11/h6H,1-5H2,(H2,12,13,14,15)
InChIKeyOFGMRFBXKQTNJY-UHFFFAOYSA-N
MW310.58 g/mol
LogP1.59
Rot. Bonds7

About 5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one

5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one (PubChem CID 136730520) has the molecular formula C9H13BrClN3O2 and a molecular weight of 310.58 g/mol. Its IUPAC name is 5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
PubChem CID136730520
Molecular FormulaC9H13BrClN3O2
Molecular Weight310.58 g/mol
Exact Mass308.99
IUPAC Name5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOCCCl)c1Br
InChIInChI=1S/C9H13BrClN3O2/c10-7-8(13-6-14-9(7)15)12-3-1-4-16-5-2-11/h6H,1-5H2,(H2,12,13,14,15)
InChIKeyOFGMRFBXKQTNJY-UHFFFAOYSA-N
XLogP1.59
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-bromo-4-[3-(2-chloroethoxy)propylamino]-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-(pentylamino)-1H-pyrimidin-6-one
CID 136955956
4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one
CID 136973374
5-bromo-4-[2-(cyclopropylmethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136764981
5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956238
5-amino-4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730542
4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979424
5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one
CID 136971845
5-bromo-4-(piperidin-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136977748
5-chloro-4-(6-chlorohexylamino)-1H-pyrimidin-6-one
CID 136755785
5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine
CID 106306461
5-bromo-4-[2-[ethyl(methyl)amino]ethylamino]-1H-pyrimidin-6-one
CID 136956563
5-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136730533

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one (CID 136730520) is 5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCOCCCl)c1Br.
What is the InChIKey of 5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one?
The InChIKey is OFGMRFBXKQTNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClN3O2/c10-7-8(13-6-14-9(7)15)12-3-1-4-16-5-2-11/h6H,1-5H2,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one?
5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one has a molecular weight of 310.58 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).