1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one

C16H22N6O2S — CID 47058671

IUPAC1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one
SMILESCCCCc1c(C)nc2nc(SCC(=O)N3CCNC3=O)nn2c1C
InChIInChI=1S/C16H22N6O2S/c1-4-5-6-12-10(2)18-14-19-15(20-22(14)11(12)3)25-9-13(23)21-8-7-17-16(21)24/h4-9H2,1-3H3,(H,17,24)
InChIKeyPVWZTPCEWLTWDD-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.73
Rot. Bonds6

About 1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one

1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one (PubChem CID 47058671) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one
PubChem CID47058671
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one
SMILESCCCCc1c(C)nc2nc(SCC(=O)N3CCNC3=O)nn2c1C
InChIInChI=1S/C16H22N6O2S/c1-4-5-6-12-10(2)18-14-19-15(20-22(14)11(12)3)25-9-13(23)21-8-7-17-16(21)24/h4-9H2,1-3H3,(H,17,24)
InChIKeyPVWZTPCEWLTWDD-UHFFFAOYSA-N
XLogP1.73
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one (CID 47058671) is 1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one is CCCCc1c(C)nc2nc(SCC(=O)N3CCNC3=O)nn2c1C.
What is the InChIKey of 1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one?
The InChIKey is PVWZTPCEWLTWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-4-5-6-12-10(2)18-14-19-15(20-22(14)11(12)3)25-9-13(23)21-8-7-17-16(21)24/h4-9H2,1-3H3,(H,17,24).
What are the key properties of 1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one?
1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one has a molecular weight of 362.46 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one is sourced from PubChem (CID 47058671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).