5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one

C8H6IN3OS — CID 66308632

IUPAC5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1cscn1
InChIInChI=1S/C8H6IN3OS/c9-7-1-10-4-12(8(7)13)2-6-3-14-5-11-6/h1,3-5H,2H2
InChIKeyBWLRKXPGAYTDIN-UHFFFAOYSA-N
MW319.13 g/mol
LogP1.35
Rot. Bonds2

About 5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one

5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one (PubChem CID 66308632) has the molecular formula C8H6IN3OS and a molecular weight of 319.13 g/mol. Its IUPAC name is 5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
PubChem CID66308632
Molecular FormulaC8H6IN3OS
Molecular Weight319.13 g/mol
Exact Mass318.93
IUPAC Name5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1cscn1
InChIInChI=1S/C8H6IN3OS/c9-7-1-10-4-12(8(7)13)2-6-3-14-5-11-6/h1,3-5H,2H2
InChIKeyBWLRKXPGAYTDIN-UHFFFAOYSA-N
XLogP1.35
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 51.35
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

3-[[5-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one
CID 103057459
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one
CID 66308642
6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
CID 114582153
1-(1,3-thiazol-4-ylmethyl)pyridin-4-one
CID 116622179
5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 66310786
1-(1,3-thiazol-4-ylmethyl)pyridin-2-one
CID 115582456
2-[2-[(5-iodo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid
CID 113314447
3-[(5-iodo-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 66309052
tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate
CID 114986300
4-methyl-2-(1,3-thiazol-4-ylmethyl)-1,2,4-triazol-3-one
CID 115774387
3-[2-(diethylamino)ethyl]-5-iodopyrimidin-4-one
CID 66309055
5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one
CID 66308876

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one (CID 66308632) is 5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one is O=c1c(I)cncn1Cc1cscn1.
What is the InChIKey of 5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The InChIKey is BWLRKXPGAYTDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN3OS/c9-7-1-10-4-12(8(7)13)2-6-3-14-5-11-6/h1,3-5H,2H2.
What are the key properties of 5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one has a molecular weight of 319.13 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 66308632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).