(3-methylphenyl)-purin-9-ylmethanimine

C13H11N5 — CID 175967397

IUPAC(3-methylphenyl)-purin-9-ylmethanimine
SMILES[H]/N=C(\c1cccc(C)c1)n1cnc2cncnc21
InChIInChI=1S/C13H11N5/c1-9-3-2-4-10(5-9)12(14)18-8-17-11-6-15-7-16-13(11)18/h2-8,14H,1H3/b14-12+
InChIKeyKYCSTTBSQCMIMZ-WYMLVPIESA-N
MW237.27 g/mol
LogP2.01
Rot. Bonds1

About (3-methylphenyl)-purin-9-ylmethanimine

(3-methylphenyl)-purin-9-ylmethanimine (PubChem CID 175967397) has the molecular formula C13H11N5 and a molecular weight of 237.27 g/mol. Its IUPAC name is (3-methylphenyl)-purin-9-ylmethanimine.

Molecular Properties

Compound Name(3-methylphenyl)-purin-9-ylmethanimine
PubChem CID175967397
Molecular FormulaC13H11N5
Molecular Weight237.27 g/mol
Exact Mass237.10
IUPAC Name(3-methylphenyl)-purin-9-ylmethanimine
SMILES[H]/N=C(\c1cccc(C)c1)n1cnc2cncnc21
InChIInChI=1S/C13H11N5/c1-9-3-2-4-10(5-9)12(14)18-8-17-11-6-15-7-16-13(11)18/h2-8,14H,1H3/b14-12+
InChIKeyKYCSTTBSQCMIMZ-WYMLVPIESA-N
XLogP2.01
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-methylsulfonylphenyl)-purin-9-ylmethanone
CID 21059115
N-ethyl-N,3-dimethylbenzenecarboximidamide
CID 175721191
9-(3,5-dimethylphenyl)purine
CID 20740846
9-[(4-methyl-2-pyridinyl)methyl]purine
CID 171791566
methyl 3-methylbenzenecarboximidothioate
CID 58503711
9-(2-chloropropan-2-yl)purine
CID 174393193
9-bromopurine
CID 91356605
(3-methylphenyl)-(1,2,4-triazol-1-yl)methanone
CID 172733001
(3-methylphenyl)-pyrimidin-4-ylmethanone
CID 63989761
ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate
CID 87885358
3-imino-1-(3-methylphenyl)prop-1-en-1-amine
CID 148702605
(Z)-3-imino-1-(3-methylphenyl)prop-1-en-1-amine
CID 145049021

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-purin-9-ylmethanimine?
The IUPAC name of (3-methylphenyl)-purin-9-ylmethanimine (CID 175967397) is (3-methylphenyl)-purin-9-ylmethanimine.
What is the SMILES notation for (3-methylphenyl)-purin-9-ylmethanimine?
The canonical SMILES for (3-methylphenyl)-purin-9-ylmethanimine is [H]/N=C(\c1cccc(C)c1)n1cnc2cncnc21.
What is the InChIKey of (3-methylphenyl)-purin-9-ylmethanimine?
The InChIKey is KYCSTTBSQCMIMZ-WYMLVPIESA-N. The full InChI is InChI=1S/C13H11N5/c1-9-3-2-4-10(5-9)12(14)18-8-17-11-6-15-7-16-13(11)18/h2-8,14H,1H3/b14-12+.
What are the key properties of (3-methylphenyl)-purin-9-ylmethanimine?
(3-methylphenyl)-purin-9-ylmethanimine has a molecular weight of 237.27 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-purin-9-ylmethanimine is sourced from PubChem (CID 175967397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).