6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one

C9H9ClIN5O — CID 114584012

IUPAC6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one
SMILESCc1nnc(Cn2cnc(Cl)c(I)c2=O)n1C
InChIInChI=1S/C9H9ClIN5O/c1-5-13-14-6(15(5)2)3-16-4-12-8(10)7(11)9(16)17/h4H,3H2,1-2H3
InChIKeyBYMLDLBDFUDUTL-UHFFFAOYSA-N
MW365.56 g/mol
LogP0.99
Rot. Bonds2

About 6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one

6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one (PubChem CID 114584012) has the molecular formula C9H9ClIN5O and a molecular weight of 365.56 g/mol. Its IUPAC name is 6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one
PubChem CID114584012
Molecular FormulaC9H9ClIN5O
Molecular Weight365.56 g/mol
Exact Mass364.95
IUPAC Name6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one
SMILESCc1nnc(Cn2cnc(Cl)c(I)c2=O)n1C
InChIInChI=1S/C9H9ClIN5O/c1-5-13-14-6(15(5)2)3-16-4-12-8(10)7(11)9(16)17/h4H,3H2,1-2H3
InChIKeyBYMLDLBDFUDUTL-UHFFFAOYSA-N
XLogP0.99
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one (CID 114584012) is 6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one is Cc1nnc(Cn2cnc(Cl)c(I)c2=O)n1C.
What is the InChIKey of 6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is BYMLDLBDFUDUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClIN5O/c1-5-13-14-6(15(5)2)3-16-4-12-8(10)7(11)9(16)17/h4H,3H2,1-2H3.
What are the key properties of 6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one?
6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 365.56 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 114584012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).