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

C10H13BrClN3O — CID 136827331

IUPAC5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCCl)C2CCC2)c1Br
InChIInChI=1S/C10H13BrClN3O/c11-8-9(13-6-14-10(8)16)15(5-4-12)7-2-1-3-7/h6-7H,1-5H2,(H,13,14,16)
InChIKeyMJGAEQZVJWSKKI-UHFFFAOYSA-N
MW306.59 g/mol
LogP2.13
Rot. Bonds4

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

5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136827331) has the molecular formula C10H13BrClN3O and a molecular weight of 306.59 g/mol. Its IUPAC name is 5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one
PubChem CID136827331
Molecular FormulaC10H13BrClN3O
Molecular Weight306.59 g/mol
Exact Mass304.99
IUPAC Name5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCCl)C2CCC2)c1Br
InChIInChI=1S/C10H13BrClN3O/c11-8-9(13-6-14-10(8)16)15(5-4-12)7-2-1-3-7/h6-7H,1-5H2,(H,13,14,16)
InChIKeyMJGAEQZVJWSKKI-UHFFFAOYSA-N
XLogP2.13
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 52.13
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-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737827
5-bromo-4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737833
5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
CID 136772481
4-[3-bromopropyl(cyclobutyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136827321
5-bromo-4-[3-bromopropyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827322
5-chloro-4-[3-chloropropyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827324
5-bromo-4-[3-chloropropyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827325
4-[3-chloropropyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136827326
4-[2-bromoethyl(cyclobutyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136827327
5-bromo-4-[2-bromoethyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827328
5-chloro-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827330
4-[2-chloroethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136827332

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one (CID 136827331) is 5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCCl)C2CCC2)c1Br.
What is the InChIKey of 5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is MJGAEQZVJWSKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN3O/c11-8-9(13-6-14-10(8)16)15(5-4-12)7-2-1-3-7/h6-7H,1-5H2,(H,13,14,16).
What are the key properties of 5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 306.59 g/mol, XLogP of 2.13, 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(cyclobutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136827331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).