4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one

C10H15BrIN3O — CID 136971985

IUPAC4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCCCN(CCBr)c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H15BrIN3O/c1-2-3-5-15(6-4-11)9-8(12)10(16)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,16)
InChIKeyACEZLGAUMCFKMN-UHFFFAOYSA-N
MW400.06 g/mol
LogP2.38
Rot. Bonds6

About 4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971985) has the molecular formula C10H15BrIN3O and a molecular weight of 400.06 g/mol. Its IUPAC name is 4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971985
Molecular FormulaC10H15BrIN3O
Molecular Weight400.06 g/mol
Exact Mass398.94
IUPAC Name4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCCCN(CCBr)c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H15BrIN3O/c1-2-3-5-15(6-4-11)9-8(12)10(16)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,16)
InChIKeyACEZLGAUMCFKMN-UHFFFAOYSA-N
XLogP2.38
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.06
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[butyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136993915
4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136972026
4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136958061
4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971962
4-[3-aminopropyl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972544
4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136979283
methyl 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 137007573
4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970724
4-[(3-amino-2-methylpropyl)-ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136972771
4-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136978684
4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 137008125
4-[butyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 137009015

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136971985) is 4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one is CCCCN(CCBr)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ACEZLGAUMCFKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrIN3O/c1-2-3-5-15(6-4-11)9-8(12)10(16)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 400.06 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).