2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one

C18H18N6OS — CID 138482830

IUPAC2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one
SMILESCc1cc(C)nc(CSCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1
InChIInChI=1S/C18H18N6OS/c1-11-7-12(2)20-16(19-11)10-26-9-13-8-17(25)24(23-13)18-21-14-5-3-4-6-15(14)22-18/h3-8,23H,9-10H2,1-2H3,(H,21,22)
InChIKeySRWCXTGAFXEMAG-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.88
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one (PubChem CID 138482830) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one
PubChem CID138482830
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one
SMILESCc1cc(C)nc(CSCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1
InChIInChI=1S/C18H18N6OS/c1-11-7-12(2)20-16(19-11)10-26-9-13-8-17(25)24(23-13)18-21-14-5-3-4-6-15(14)22-18/h3-8,23H,9-10H2,1-2H3,(H,21,22)
InChIKeySRWCXTGAFXEMAG-UHFFFAOYSA-N
XLogP2.88
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one (CID 138482830) is 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one is Cc1cc(C)nc(CSCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)n1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one?
The InChIKey is SRWCXTGAFXEMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-11-7-12(2)20-16(19-11)10-26-9-13-8-17(25)24(23-13)18-21-14-5-3-4-6-15(14)22-18/h3-8,23H,9-10H2,1-2H3,(H,21,22).
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one has a molecular weight of 366.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 138482830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).