3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline

C14H14ClN5 — CID 57381543

IUPAC3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline
SMILESCc1nc(Cl)c2ncn(-c3cccc(N(C)C)c3)c2n1
InChIInChI=1S/C14H14ClN5/c1-9-17-13(15)12-14(18-9)20(8-16-12)11-6-4-5-10(7-11)19(2)3/h4-8H,1-3H3
InChIKeyXVZMLNVQHLSYIJ-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.84
Rot. Bonds2

About 3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline

3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline (PubChem CID 57381543) has the molecular formula C14H14ClN5 and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline
PubChem CID57381543
Molecular FormulaC14H14ClN5
Molecular Weight287.75 g/mol
Exact Mass287.09
IUPAC Name3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline
SMILESCc1nc(Cl)c2ncn(-c3cccc(N(C)C)c3)c2n1
InChIInChI=1S/C14H14ClN5/c1-9-17-13(15)12-14(18-9)20(8-16-12)11-6-4-5-10(7-11)19(2)3/h4-8H,1-3H3
InChIKeyXVZMLNVQHLSYIJ-UHFFFAOYSA-N
XLogP2.84
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline?
The IUPAC name of 3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline (CID 57381543) is 3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline.
What is the SMILES notation for 3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline?
The canonical SMILES for 3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline is Cc1nc(Cl)c2ncn(-c3cccc(N(C)C)c3)c2n1.
What is the InChIKey of 3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline?
The InChIKey is XVZMLNVQHLSYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5/c1-9-17-13(15)12-14(18-9)20(8-16-12)11-6-4-5-10(7-11)19(2)3/h4-8H,1-3H3.
What are the key properties of 3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline?
3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline has a molecular weight of 287.75 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-methylpurin-9-yl)-N,N-dimethylaniline is sourced from PubChem (CID 57381543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).