1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione

C8H6ClN3O2S — CID 79764482

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(Cc2cnc(Cl)s2)c(=O)[nH]1
InChIInChI=1S/C8H6ClN3O2S/c9-7-10-3-5(15-7)4-12-2-1-6(13)11-8(12)14/h1-3H,4H2,(H,11,13,14)
InChIKeyCKZIMLVQIBEFBM-UHFFFAOYSA-N
MW243.68 g/mol
LogP0.69
Rot. Bonds2

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione

1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione (PubChem CID 79764482) has the molecular formula C8H6ClN3O2S and a molecular weight of 243.68 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione
PubChem CID79764482
Molecular FormulaC8H6ClN3O2S
Molecular Weight243.68 g/mol
Exact Mass242.99
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(Cc2cnc(Cl)s2)c(=O)[nH]1
InChIInChI=1S/C8H6ClN3O2S/c9-7-10-3-5(15-7)4-12-2-1-6(13)11-8(12)14/h1-3H,4H2,(H,11,13,14)
InChIKeyCKZIMLVQIBEFBM-UHFFFAOYSA-N
XLogP0.69
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione (CID 79764482) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione is O=c1ccn(Cc2cnc(Cl)s2)c(=O)[nH]1.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is CKZIMLVQIBEFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2S/c9-7-10-3-5(15-7)4-12-2-1-6(13)11-8(12)14/h1-3H,4H2,(H,11,13,14).
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 243.68 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 79764482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).