2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C12H13ClN4OS — CID 172593055

IUPAC2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCn1cnc(Cl)c1CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C12H13ClN4OS/c1-17-6-14-10(13)9(17)5-19-12-15-8-4-2-3-7(8)11(18)16-12/h6H,2-5H2,1H3,(H,15,16,18)
InChIKeyGZWPQEWCVAGSSO-UHFFFAOYSA-N
MW296.78 g/mol
LogP1.94
Rot. Bonds3

About 2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 172593055) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID172593055
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCn1cnc(Cl)c1CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C12H13ClN4OS/c1-17-6-14-10(13)9(17)5-19-12-15-8-4-2-3-7(8)11(18)16-12/h6H,2-5H2,1H3,(H,15,16,18)
InChIKeyGZWPQEWCVAGSSO-UHFFFAOYSA-N
XLogP1.94
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593265
2-[[3-methyl-5-(2,2,2-trifluoroethylsulfanyl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593246
2-[(5-chloro-3-ethyltriazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593206
2-[(5-amino-3-propan-2-ylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593187
2-[[3-ethyl-5-(trifluoromethoxy)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593271
2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593197
2-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593207
2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593138
2-[(5-cyclobutyl-3-ethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593247
2-[(3,5-dicyclopropylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593066
2-[[5-cyclopropyl-3-(methylsulfanylmethyl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593110
2-[[3-propan-2-yl-5-(2,2,2-trifluoroethoxy)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593070

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 172593055) is 2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is Cn1cnc(Cl)c1CSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of 2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is GZWPQEWCVAGSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-17-6-14-10(13)9(17)5-19-12-15-8-4-2-3-7(8)11(18)16-12/h6H,2-5H2,1H3,(H,15,16,18).
What are the key properties of 2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 296.78 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 172593055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).