4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one

C10H15BrClN3O — CID 136829845

IUPAC4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCN(CCCCCBr)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H15BrClN3O/c1-15(6-4-2-3-5-11)9-8(12)10(16)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,16)
InChIKeyQVNJLTBSWXJIDN-UHFFFAOYSA-N
MW308.61 g/mol
LogP2.42
Rot. Bonds6

About 4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one

4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136829845) has the molecular formula C10H15BrClN3O and a molecular weight of 308.61 g/mol. Its IUPAC name is 4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136829845
Molecular FormulaC10H15BrClN3O
Molecular Weight308.61 g/mol
Exact Mass307.01
IUPAC Name4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCN(CCCCCBr)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H15BrClN3O/c1-15(6-4-2-3-5-11)9-8(12)10(16)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,16)
InChIKeyQVNJLTBSWXJIDN-UHFFFAOYSA-N
XLogP2.42
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.61
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-aminopentylamino)-5-chloro-1H-pyrimidin-6-one
CID 136689845
4-(3-bromo-4-methylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136749173
4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136758185
4-[4-(1-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136772458
4-[3-bromopropyl(cyclobutyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136827321
4-[2-bromoethyl(cyclobutyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136827327
5-bromo-4-[5-bromopentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136829846
4-[5-bromopentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136829847
5-chloro-4-[5-chloropentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136829848
5-bromo-4-[5-chloropentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136829849
4-[5-aminopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136829851
4-[(2-bromocyclohexyl)-methylamino]-5-chloro-1H-pyrimidin-6-one
CID 136859486

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 136829845) is 4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one is CN(CCCCCBr)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is QVNJLTBSWXJIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrClN3O/c1-15(6-4-2-3-5-11)9-8(12)10(16)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 308.61 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136829845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).