5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one

C12H17BrClN3O — CID 136971782

IUPAC5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCCl)C2CCCCC2)c1Br
InChIInChI=1S/C12H17BrClN3O/c13-10-11(15-8-16-12(10)18)17(7-6-14)9-4-2-1-3-5-9/h8-9H,1-7H2,(H,15,16,18)
InChIKeyAVRGIJHHNPYBJL-UHFFFAOYSA-N
MW334.65 g/mol
LogP2.91
Rot. Bonds4

About 5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971782) has the molecular formula C12H17BrClN3O and a molecular weight of 334.65 g/mol. Its IUPAC name is 5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one
PubChem CID136971782
Molecular FormulaC12H17BrClN3O
Molecular Weight334.65 g/mol
Exact Mass333.02
IUPAC Name5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCCl)C2CCCCC2)c1Br
InChIInChI=1S/C12H17BrClN3O/c13-10-11(15-8-16-12(10)18)17(7-6-14)9-4-2-1-3-5-9/h8-9H,1-7H2,(H,15,16,18)
InChIKeyAVRGIJHHNPYBJL-UHFFFAOYSA-N
XLogP2.91
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.65
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-[3-chloropropyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827325
5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827331
4-[(2-bromocyclohexyl)-methylamino]-5-chloro-1H-pyrimidin-6-one
CID 136859486
5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one
CID 136859490
5-bromo-4-(cyclohexylamino)-1H-pyrimidin-6-one
CID 136955880
5-bromo-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one
CID 136956210
5-chloro-4-[cyclohexyl(methyl)amino]-1H-pyrimidin-6-one
CID 136970664
5-bromo-4-[cyclohexyl(methyl)amino]-1H-pyrimidin-6-one
CID 136970665
5-chloro-4-[cyclohexyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970669
5-bromo-4-[cyclohexyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970670
5-bromo-4-(dicyclohexylamino)-1H-pyrimidin-6-one
CID 136970931
5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971093

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one (CID 136971782) is 5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCCl)C2CCCCC2)c1Br.
What is the InChIKey of 5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one?
The InChIKey is AVRGIJHHNPYBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3O/c13-10-11(15-8-16-12(10)18)17(7-6-14)9-4-2-1-3-5-9/h8-9H,1-7H2,(H,15,16,18).
What are the key properties of 5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one has a molecular weight of 334.65 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).