2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C17H21N5OS — CID 91841892

IUPAC2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(CN(C)Cc3nc4c(s3)CCCC4)cc(=O)n2[nH]1
InChIInChI=1S/C17H21N5OS/c1-11-7-15-18-12(8-17(23)22(15)20-11)9-21(2)10-16-19-13-5-3-4-6-14(13)24-16/h7-8,20H,3-6,9-10H2,1-2H3
InChIKeyQEIHRYSOFOJCIJ-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.30
Rot. Bonds4

About 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 91841892) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID91841892
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(CN(C)Cc3nc4c(s3)CCCC4)cc(=O)n2[nH]1
InChIInChI=1S/C17H21N5OS/c1-11-7-15-18-12(8-17(23)22(15)20-11)9-21(2)10-16-19-13-5-3-4-6-14(13)24-16/h7-8,20H,3-6,9-10H2,1-2H3
InChIKeyQEIHRYSOFOJCIJ-UHFFFAOYSA-N
XLogP2.30
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 91841892) is 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2nc(CN(C)Cc3nc4c(s3)CCCC4)cc(=O)n2[nH]1.
What is the InChIKey of 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QEIHRYSOFOJCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-11-7-15-18-12(8-17(23)22(15)20-11)9-21(2)10-16-19-13-5-3-4-6-14(13)24-16/h7-8,20H,3-6,9-10H2,1-2H3.
What are the key properties of 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 343.46 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91841892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).