6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one

C10H10ClIN4O — CID 114584148

IUPAC6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one
SMILESCCn1cncc1Cn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C10H10ClIN4O/c1-2-15-5-13-3-7(15)4-16-6-14-9(11)8(12)10(16)17/h3,5-6H,2,4H2,1H3
InChIKeyYISCPYFDLCVZNJ-UHFFFAOYSA-N
MW364.57 g/mol
LogP1.77
Rot. Bonds3

About 6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one

6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one (PubChem CID 114584148) has the molecular formula C10H10ClIN4O and a molecular weight of 364.57 g/mol. Its IUPAC name is 6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one
PubChem CID114584148
Molecular FormulaC10H10ClIN4O
Molecular Weight364.57 g/mol
Exact Mass363.96
IUPAC Name6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one
SMILESCCn1cncc1Cn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C10H10ClIN4O/c1-2-15-5-13-3-7(15)4-16-6-14-9(11)8(12)10(16)17/h3,5-6H,2,4H2,1H3
InChIKeyYISCPYFDLCVZNJ-UHFFFAOYSA-N
XLogP1.77
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.57
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one
CID 114583825
6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one
CID 114583947
6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one
CID 107052072
6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one
CID 114584012
6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one
CID 114584064
6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114584111
3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66341334
3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one
CID 114583838
6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 114584007
6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one
CID 114584062
6-chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114583958
1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile
CID 107017493

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one (CID 114584148) is 6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one is CCn1cncc1Cn1cnc(Cl)c(I)c1=O.
What is the InChIKey of 6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is YISCPYFDLCVZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClIN4O/c1-2-15-5-13-3-7(15)4-16-6-14-9(11)8(12)10(16)17/h3,5-6H,2,4H2,1H3.
What are the key properties of 6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one?
6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 364.57 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 114584148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).