1-(4-methylphenyl)-3-(7H-purin-6-yl)urea

C13H12N6O — CID 2445236

IUPAC1-(4-methylphenyl)-3-(7H-purin-6-yl)urea
SMILESCc1ccc(NC(=O)Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H12N6O/c1-8-2-4-9(5-3-8)18-13(20)19-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H3,14,15,16,17,18,19,20)
InChIKeyBAULHRANSWZCRM-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.31
Rot. Bonds2

About 1-(4-methylphenyl)-3-(7H-purin-6-yl)urea

1-(4-methylphenyl)-3-(7H-purin-6-yl)urea (PubChem CID 2445236) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(7H-purin-6-yl)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(7H-purin-6-yl)urea
PubChem CID2445236
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name1-(4-methylphenyl)-3-(7H-purin-6-yl)urea
SMILESCc1ccc(NC(=O)Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H12N6O/c1-8-2-4-9(5-3-8)18-13(20)19-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H3,14,15,16,17,18,19,20)
InChIKeyBAULHRANSWZCRM-UHFFFAOYSA-N
XLogP2.31
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(7H-purin-6-yl)urea?
The IUPAC name of 1-(4-methylphenyl)-3-(7H-purin-6-yl)urea (CID 2445236) is 1-(4-methylphenyl)-3-(7H-purin-6-yl)urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(7H-purin-6-yl)urea?
The canonical SMILES for 1-(4-methylphenyl)-3-(7H-purin-6-yl)urea is Cc1ccc(NC(=O)Nc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(7H-purin-6-yl)urea?
The InChIKey is BAULHRANSWZCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O/c1-8-2-4-9(5-3-8)18-13(20)19-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H3,14,15,16,17,18,19,20).
What are the key properties of 1-(4-methylphenyl)-3-(7H-purin-6-yl)urea?
1-(4-methylphenyl)-3-(7H-purin-6-yl)urea has a molecular weight of 268.28 g/mol, XLogP of 2.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(7H-purin-6-yl)urea is sourced from PubChem (CID 2445236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).