1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole

C13H11ClN4 — CID 80664136

IUPAC1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole
SMILESCc1cc(Cl)nc(Cn2ncc3ccccc32)n1
InChIInChI=1S/C13H11ClN4/c1-9-6-12(14)17-13(16-9)8-18-11-5-3-2-4-10(11)7-15-18/h2-7H,8H2,1H3
InChIKeyYCHSBVRPLTXLKI-UHFFFAOYSA-N
MW258.71 g/mol
LogP2.84
Rot. Bonds2

About 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole

1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole (PubChem CID 80664136) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole.

Molecular Properties

Compound Name1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole
PubChem CID80664136
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole
SMILESCc1cc(Cl)nc(Cn2ncc3ccccc32)n1
InChIInChI=1S/C13H11ClN4/c1-9-6-12(14)17-13(16-9)8-18-11-5-3-2-4-10(11)7-15-18/h2-7H,8H2,1H3
InChIKeyYCHSBVRPLTXLKI-UHFFFAOYSA-N
XLogP2.84
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole?
The IUPAC name of 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole (CID 80664136) is 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole.
What is the SMILES notation for 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole?
The canonical SMILES for 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole is Cc1cc(Cl)nc(Cn2ncc3ccccc32)n1.
What is the InChIKey of 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole?
The InChIKey is YCHSBVRPLTXLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-9-6-12(14)17-13(16-9)8-18-11-5-3-2-4-10(11)7-15-18/h2-7H,8H2,1H3.
What are the key properties of 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole?
1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole has a molecular weight of 258.71 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole is sourced from PubChem (CID 80664136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).