4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one

C11H9BrIN3O — CID 136970874

IUPAC4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one
SMILESCc1ccc(Br)cc1Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H9BrIN3O/c1-6-2-3-7(12)4-8(6)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyHPECCPXZRITLGM-UHFFFAOYSA-N
MW406.02 g/mol
LogP3.19
Rot. Bonds2

About 4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one

4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136970874) has the molecular formula C11H9BrIN3O and a molecular weight of 406.02 g/mol. Its IUPAC name is 4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136970874
Molecular FormulaC11H9BrIN3O
Molecular Weight406.02 g/mol
Exact Mass404.90
IUPAC Name4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one
SMILESCc1ccc(Br)cc1Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H9BrIN3O/c1-6-2-3-7(12)4-8(6)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyHPECCPXZRITLGM-UHFFFAOYSA-N
XLogP3.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.02
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(dimethylamino)-4-methylanilino]-5-iodo-1H-pyrimidin-6-one
CID 136971479
4-(4-fluoro-3-methylanilino)-5-iodo-1H-pyrimidin-6-one
CID 136971250
5-iodo-4-[(2-methylquinolin-4-yl)amino]-1H-pyrimidin-6-one
CID 136970914
4-(4-chloro-2-fluoroanilino)-5-iodo-1H-pyrimidin-6-one
CID 136971036
4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136974365
4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one
CID 136990136
5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one
CID 136990054
N-[4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]phenyl]acetamide
CID 136970959
5-iodo-4-[2-(2-methoxyethyl)anilino]-1H-pyrimidin-6-one
CID 136981205
5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one
CID 136956954
4-[(1-ethylpyrazol-4-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956113
4-(3-fluoroanilino)-5-iodo-1H-pyrimidin-6-one
CID 136970589

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one (CID 136970874) is 4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one is Cc1ccc(Br)cc1Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is HPECCPXZRITLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrIN3O/c1-6-2-3-7(12)4-8(6)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17).
What are the key properties of 4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one?
4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 406.02 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136970874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).