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

C15H18N4OS2 — CID 172593207

IUPAC2-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCSc1ncn(C2CC2)c1CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C15H18N4OS2/c1-21-14-12(19(8-16-14)9-5-6-9)7-22-15-17-11-4-2-3-10(11)13(20)18-15/h8-9H,2-7H2,1H3,(H,17,18,20)
InChIKeyAEKOIMSMJGGWSP-UHFFFAOYSA-N
MW334.47 g/mol
LogP2.80
Rot. Bonds5

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

2-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 172593207) has the molecular formula C15H18N4OS2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID172593207
Molecular FormulaC15H18N4OS2
Molecular Weight334.47 g/mol
Exact Mass334.09
IUPAC Name2-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCSc1ncn(C2CC2)c1CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C15H18N4OS2/c1-21-14-12(19(8-16-14)9-5-6-9)7-22-15-17-11-4-2-3-10(11)13(20)18-15/h8-9H,2-7H2,1H3,(H,17,18,20)
InChIKeyAEKOIMSMJGGWSP-UHFFFAOYSA-N
XLogP2.80
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,5-dicyclopropylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593066
2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593265
2-[[5-cyclopropyl-3-(methylsulfanylmethyl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593110
2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593055
2-[(5-cyclobutyl-3-ethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593247
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-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593197
2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593138
2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593158
2-[[3-ethyl-5-(trifluoromethoxy)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593271
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-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 172593207) is 2-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CSc1ncn(C2CC2)c1CSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of 2-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is AEKOIMSMJGGWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS2/c1-21-14-12(19(8-16-14)9-5-6-9)7-22-15-17-11-4-2-3-10(11)13(20)18-15/h8-9H,2-7H2,1H3,(H,17,18,20).
What are the key properties of 2-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 334.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-5-methylsulfanylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 172593207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).