4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one

C10H9BrIN3OS — CID 136971079

IUPAC4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(Cc1cc(Br)cs1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H9BrIN3OS/c1-15(3-7-2-6(11)4-17-7)9-8(12)10(16)14-5-13-9/h2,4-5H,3H2,1H3,(H,13,14,16)
InChIKeyYWSVYSWLUWUOSF-UHFFFAOYSA-N
MW426.08 g/mol
LogP2.83
Rot. Bonds3

About 4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one

4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971079) has the molecular formula C10H9BrIN3OS and a molecular weight of 426.08 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971079
Molecular FormulaC10H9BrIN3OS
Molecular Weight426.08 g/mol
Exact Mass424.87
IUPAC Name4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(Cc1cc(Br)cs1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H9BrIN3OS/c1-15(3-7-2-6(11)4-17-7)9-8(12)10(16)14-5-13-9/h2,4-5H,3H2,1H3,(H,13,14,16)
InChIKeyYWSVYSWLUWUOSF-UHFFFAOYSA-N
XLogP2.83
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.08
LogP ≤ 52.83
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

5-iodo-4-[methyl(pyridin-4-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136993976
4-[butyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136993915
5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970981
4-[cyclohexylmethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957719
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate
CID 137007656
ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007638
4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methylpyrimidine-4,5-diamine
CID 79915755
4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136972026
4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971962
N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine
CID 62101199
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-hydrazinyl-N-methylpyrimidin-4-amine
CID 80904570
4-bromo-5-iodo-1H-pyrimidin-6-one
CID 136757882

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136971079) is 4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one is CN(Cc1cc(Br)cs1)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is YWSVYSWLUWUOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrIN3OS/c1-15(3-7-2-6(11)4-17-7)9-8(12)10(16)14-5-13-9/h2,4-5H,3H2,1H3,(H,13,14,16).
What are the key properties of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 426.08 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).