5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one

C13H14IN3O2 — CID 136970981

IUPAC5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
SMILESCOc1ccc(CN(C)c2nc[nH]c(=O)c2I)cc1
InChIInChI=1S/C13H14IN3O2/c1-17(12-11(14)13(18)16-8-15-12)7-9-3-5-10(19-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,16,18)
InChIKeyBQGYNWVBJROPOH-UHFFFAOYSA-N
MW371.18 g/mol
LogP2.02
Rot. Bonds4

About 5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one

5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one (PubChem CID 136970981) has the molecular formula C13H14IN3O2 and a molecular weight of 371.18 g/mol. Its IUPAC name is 5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
PubChem CID136970981
Molecular FormulaC13H14IN3O2
Molecular Weight371.18 g/mol
Exact Mass371.01
IUPAC Name5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
SMILESCOc1ccc(CN(C)c2nc[nH]c(=O)c2I)cc1
InChIInChI=1S/C13H14IN3O2/c1-17(12-11(14)13(18)16-8-15-12)7-9-3-5-10(19-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,16,18)
InChIKeyBQGYNWVBJROPOH-UHFFFAOYSA-N
XLogP2.02
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one
CID 136972514
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate
CID 137007656
4-[butyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136993915
5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970837
4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136971079
4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970724
ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007638
4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136979283
4-[cyclohexylmethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957719
4-[5-hydroxypentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136766324
4-[(3-aminocyclobutyl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 137008593
N-[(4-methoxyphenyl)methyl]-N,5,6-trimethylpyrimidin-4-amine
CID 165435267

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one (CID 136970981) is 5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one is COc1ccc(CN(C)c2nc[nH]c(=O)c2I)cc1.
What is the InChIKey of 5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one?
The InChIKey is BQGYNWVBJROPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O2/c1-17(12-11(14)13(18)16-8-15-12)7-9-3-5-10(19-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,16,18).
What are the key properties of 5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one?
5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one has a molecular weight of 371.18 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136970981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).