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

C13H16N4OS — CID 172593265

IUPAC2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1ncn(C)c1CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C13H16N4OS/c1-8-11(17(2)7-14-8)6-19-13-15-10-5-3-4-9(10)12(18)16-13/h7H,3-6H2,1-2H3,(H,15,16,18)
InChIKeyAVCYOZFZNDTQPT-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.59
Rot. Bonds3

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

2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 172593265) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID172593265
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1ncn(C)c1CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C13H16N4OS/c1-8-11(17(2)7-14-8)6-19-13-15-10-5-3-4-9(10)12(18)16-13/h7H,3-6H2,1-2H3,(H,15,16,18)
InChIKeyAVCYOZFZNDTQPT-UHFFFAOYSA-N
XLogP1.59
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593055
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-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-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135463918
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-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 172593265) is 2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is Cc1ncn(C)c1CSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of 2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is AVCYOZFZNDTQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8-11(17(2)7-14-8)6-19-13-15-10-5-3-4-9(10)12(18)16-13/h7H,3-6H2,1-2H3,(H,15,16,18).
What are the key properties of 2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 276.37 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 172593265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).