7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine

C10H5Cl3N6 — CID 87337380

IUPAC7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine
SMILESClc1nc(Cn2cnc3ncncc32)nc(Cl)c1Cl
InChIInChI=1S/C10H5Cl3N6/c11-7-8(12)17-6(18-9(7)13)2-19-4-16-10-5(19)1-14-3-15-10/h1,3-4H,2H2
InChIKeyRINUFKNZBMAVID-UHFFFAOYSA-N
MW315.55 g/mol
LogP2.62
Rot. Bonds2

About 7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine

7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine (PubChem CID 87337380) has the molecular formula C10H5Cl3N6 and a molecular weight of 315.55 g/mol. Its IUPAC name is 7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine.

Molecular Properties

Compound Name7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine
PubChem CID87337380
Molecular FormulaC10H5Cl3N6
Molecular Weight315.55 g/mol
Exact Mass313.96
IUPAC Name7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine
SMILESClc1nc(Cn2cnc3ncncc32)nc(Cl)c1Cl
InChIInChI=1S/C10H5Cl3N6/c11-7-8(12)17-6(18-9(7)13)2-19-4-16-10-5(19)1-14-3-15-10/h1,3-4H,2H2
InChIKeyRINUFKNZBMAVID-UHFFFAOYSA-N
XLogP2.62
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine?
The IUPAC name of 7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine (CID 87337380) is 7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine.
What is the SMILES notation for 7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine?
The canonical SMILES for 7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine is Clc1nc(Cn2cnc3ncncc32)nc(Cl)c1Cl.
What is the InChIKey of 7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine?
The InChIKey is RINUFKNZBMAVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl3N6/c11-7-8(12)17-6(18-9(7)13)2-19-4-16-10-5(19)1-14-3-15-10/h1,3-4H,2H2.
What are the key properties of 7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine?
7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine has a molecular weight of 315.55 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4,5,6-trichloropyrimidin-2-yl)methyl]purine is sourced from PubChem (CID 87337380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).