1-(2-methylphenyl)-3-(7H-purin-6-yl)urea

C13H12N6O — CID 585012

IUPAC1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
SMILESCc1ccccc1NC(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C13H12N6O/c1-8-4-2-3-5-9(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)
InChIKeySBHHSBKWSDKNJU-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.31
Rot. Bonds2

About 1-(2-methylphenyl)-3-(7H-purin-6-yl)urea

1-(2-methylphenyl)-3-(7H-purin-6-yl)urea (PubChem CID 585012) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(7H-purin-6-yl)urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
PubChem CID585012
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
SMILESCc1ccccc1NC(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C13H12N6O/c1-8-4-2-3-5-9(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)
InChIKeySBHHSBKWSDKNJU-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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Related Compounds

2-methyl-N-(7H-purin-6-yl)prop-2-enamide
CID 142419518
1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea
CID 11034643
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
(2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid
CID 131853482
1-(3-chloropropyl)-3-(7H-purin-6-yl)urea
CID 71487244
1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine
CID 108778162
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate
CID 30091144
1-(2-methylphenyl)-3-pyrimidin-2-ylurea
CID 6477188
(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900661
N-(7H-purin-6-yl)hydroxylamine
CID 21876
5-N-methyl-4-N-(2-methylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 965334
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate
CID 51645419

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(7H-purin-6-yl)urea?
The IUPAC name of 1-(2-methylphenyl)-3-(7H-purin-6-yl)urea (CID 585012) is 1-(2-methylphenyl)-3-(7H-purin-6-yl)urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-(7H-purin-6-yl)urea?
The canonical SMILES for 1-(2-methylphenyl)-3-(7H-purin-6-yl)urea is Cc1ccccc1NC(=O)Nc1ncnc2nc[nH]c12.
What is the InChIKey of 1-(2-methylphenyl)-3-(7H-purin-6-yl)urea?
The InChIKey is SBHHSBKWSDKNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O/c1-8-4-2-3-5-9(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-(2-methylphenyl)-3-(7H-purin-6-yl)urea?
1-(2-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-(2-methylphenyl)-3-(7H-purin-6-yl)urea is sourced from PubChem (CID 585012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).