6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one

C8H7ClIN5O — CID 107052072

IUPAC6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one
SMILESCn1cc(Cn2cnc(Cl)c(I)c2=O)nn1
InChIInChI=1S/C8H7ClIN5O/c1-14-2-5(12-13-14)3-15-4-11-7(9)6(10)8(15)16/h2,4H,3H2,1H3
InChIKeySBEXIUYSNRDSSX-UHFFFAOYSA-N
MW351.54 g/mol
LogP0.68
Rot. Bonds2

About 6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one

6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 107052072) has the molecular formula C8H7ClIN5O and a molecular weight of 351.54 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one
PubChem CID107052072
Molecular FormulaC8H7ClIN5O
Molecular Weight351.54 g/mol
Exact Mass350.94
IUPAC Name6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one
SMILESCn1cc(Cn2cnc(Cl)c(I)c2=O)nn1
InChIInChI=1S/C8H7ClIN5O/c1-14-2-5(12-13-14)3-15-4-11-7(9)6(10)8(15)16/h2,4H,3H2,1H3
InChIKeySBEXIUYSNRDSSX-UHFFFAOYSA-N
XLogP0.68
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,5-diiodoimidazol-1-yl)methyl]-1-methyltriazole
CID 130508270
3-chloro-1-[(1-methyltriazol-4-yl)methyl]pyrazin-2-one
CID 107052060
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-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one
CID 114583825
6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one
CID 114584148
6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114584111
6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one
CID 114584058
6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one
CID 114583947
3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one
CID 114583838
6-chloro-5-iodo-3-(2-piperidin-1-ylethyl)pyrimidin-4-one
CID 114583830
6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 114584007

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one (CID 107052072) is 6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one is Cn1cc(Cn2cnc(Cl)c(I)c2=O)nn1.
What is the InChIKey of 6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one?
The InChIKey is SBEXIUYSNRDSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClIN5O/c1-14-2-5(12-13-14)3-15-4-11-7(9)6(10)8(15)16/h2,4H,3H2,1H3.
What are the key properties of 6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one?
6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one has a molecular weight of 351.54 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 107052072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).