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

C14H18N4O3S2 — CID 172593197

IUPAC2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCn1cnc(S(C)(=O)=O)c1CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C14H18N4O3S2/c1-3-18-8-15-13(23(2,20)21)11(18)7-22-14-16-10-6-4-5-9(10)12(19)17-14/h8H,3-7H2,1-2H3,(H,16,17,19)
InChIKeyPLVANOFDFFUEEE-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.17
Rot. Bonds5

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

2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 172593197) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID172593197
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Name2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCn1cnc(S(C)(=O)=O)c1CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C14H18N4O3S2/c1-3-18-8-15-13(23(2,20)21)11(18)7-22-14-16-10-6-4-5-9(10)12(19)17-14/h8H,3-7H2,1-2H3,(H,16,17,19)
InChIKeyPLVANOFDFFUEEE-UHFFFAOYSA-N
XLogP1.17
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(5-cyclobutyl-3-ethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593247
2-[[3-ethyl-5-(trifluoromethoxy)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593271
2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593265
2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593055
2-[[5-cyclopropyl-3-(methylsulfanylmethyl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593110
2-[(5-amino-3-propan-2-ylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593187
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-[(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-chloro-1-ethyltriazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593331
2-[(3,5-dicyclopropylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593066

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 172593197) is 2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CCn1cnc(S(C)(=O)=O)c1CSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of 2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is PLVANOFDFFUEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-3-18-8-15-13(23(2,20)21)11(18)7-22-14-16-10-6-4-5-9(10)12(19)17-14/h8H,3-7H2,1-2H3,(H,16,17,19).
What are the key properties of 2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 354.46 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 172593197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).