3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one

C9H9IN4OS — CID 66341564

IUPAC3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2csc(N)n2)c(=O)c1I
InChIInChI=1S/C9H9IN4OS/c1-5-7(10)8(15)14(4-12-5)2-6-3-16-9(11)13-6/h3-4H,2H2,1H3,(H2,11,13)
InChIKeyCGEPWNCHDLHPFW-UHFFFAOYSA-N
MW348.17 g/mol
LogP1.24
Rot. Bonds2

About 3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one

3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66341564) has the molecular formula C9H9IN4OS and a molecular weight of 348.17 g/mol. Its IUPAC name is 3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66341564
Molecular FormulaC9H9IN4OS
Molecular Weight348.17 g/mol
Exact Mass347.95
IUPAC Name3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2csc(N)n2)c(=O)c1I
InChIInChI=1S/C9H9IN4OS/c1-5-7(10)8(15)14(4-12-5)2-6-3-16-9(11)13-6/h3-4H,2H2,1H3,(H2,11,13)
InChIKeyCGEPWNCHDLHPFW-UHFFFAOYSA-N
XLogP1.24
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 51.24
H-Bond Donors ≤ 51
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 3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one (CID 66341564) is 3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(Cc2csc(N)n2)c(=O)c1I.
What is the InChIKey of 3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is CGEPWNCHDLHPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN4OS/c1-5-7(10)8(15)14(4-12-5)2-6-3-16-9(11)13-6/h3-4H,2H2,1H3,(H2,11,13).
What are the key properties of 3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 348.17 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66341564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).