6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione

C22H28N4O4S — CID 91113045

IUPAC6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione
SMILESC=CCOCCC1(C2CCCC2)CC(=O)C(Sc2nc3nc(C)cc(C)n3n2)C(=O)O1
InChIInChI=1S/C22H28N4O4S/c1-4-10-29-11-9-22(16-7-5-6-8-16)13-17(27)18(19(28)30-22)31-21-24-20-23-14(2)12-15(3)26(20)25-21/h4,12,16,18H,1,5-11,13H2,2-3H3
InChIKeyBEDRROWQAYERPI-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.24
Rot. Bonds8

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione (PubChem CID 91113045) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione
PubChem CID91113045
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione
SMILESC=CCOCCC1(C2CCCC2)CC(=O)C(Sc2nc3nc(C)cc(C)n3n2)C(=O)O1
InChIInChI=1S/C22H28N4O4S/c1-4-10-29-11-9-22(16-7-5-6-8-16)13-17(27)18(19(28)30-22)31-21-24-20-23-14(2)12-15(3)26(20)25-21/h4,12,16,18H,1,5-11,13H2,2-3H3
InChIKeyBEDRROWQAYERPI-UHFFFAOYSA-N
XLogP3.24
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione (CID 91113045) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione is C=CCOCCC1(C2CCCC2)CC(=O)C(Sc2nc3nc(C)cc(C)n3n2)C(=O)O1.
What is the InChIKey of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione?
The InChIKey is BEDRROWQAYERPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-4-10-29-11-9-22(16-7-5-6-8-16)13-17(27)18(19(28)30-22)31-21-24-20-23-14(2)12-15(3)26(20)25-21/h4,12,16,18H,1,5-11,13H2,2-3H3.
What are the key properties of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione?
6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione has a molecular weight of 444.56 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione is sourced from PubChem (CID 91113045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).