2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide

C22H21N5O3S — CID 135955420

IUPAC2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide
SMILESCc1nc(-n2nc(-c3ccco3)cc2NC(=O)CSCc2ccccc2)[nH]c(=O)c1C
InChIInChI=1S/C22H21N5O3S/c1-14-15(2)23-22(25-21(14)29)27-19(11-17(26-27)18-9-6-10-30-18)24-20(28)13-31-12-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H,24,28)(H,23,25,29)
InChIKeyAPMRJNYOFDTBBZ-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.70
Rot. Bonds7

About 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide

2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide (PubChem CID 135955420) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide
PubChem CID135955420
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide
SMILESCc1nc(-n2nc(-c3ccco3)cc2NC(=O)CSCc2ccccc2)[nH]c(=O)c1C
InChIInChI=1S/C22H21N5O3S/c1-14-15(2)23-22(25-21(14)29)27-19(11-17(26-27)18-9-6-10-30-18)24-20(28)13-31-12-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H,24,28)(H,23,25,29)
InChIKeyAPMRJNYOFDTBBZ-UHFFFAOYSA-N
XLogP3.70
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide (CID 135955420) is 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide is Cc1nc(-n2nc(-c3ccco3)cc2NC(=O)CSCc2ccccc2)[nH]c(=O)c1C.
What is the InChIKey of 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide?
The InChIKey is APMRJNYOFDTBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-14-15(2)23-22(25-21(14)29)27-19(11-17(26-27)18-9-6-10-30-18)24-20(28)13-31-12-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H,24,28)(H,23,25,29).
What are the key properties of 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide?
2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 135955420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).