1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine

C18H16N6 — CID 108778162

IUPAC1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine
SMILESCc1ccc(Nc2ccccc2Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C18H16N6/c1-12-6-8-13(9-7-12)23-14-4-2-3-5-15(14)24-18-16-17(20-10-19-16)21-11-22-18/h2-11,23H,1H3,(H2,19,20,21,22,24)
InChIKeyWQTFZFLBZXYHOO-UHFFFAOYSA-N
MW316.37 g/mol
LogP4.15
Rot. Bonds4

About 1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine

1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine (PubChem CID 108778162) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine
PubChem CID108778162
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine
SMILESCc1ccc(Nc2ccccc2Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C18H16N6/c1-12-6-8-13(9-7-12)23-14-4-2-3-5-15(14)24-18-16-17(20-10-19-16)21-11-22-18/h2-11,23H,1H3,(H2,19,20,21,22,24)
InChIKeyWQTFZFLBZXYHOO-UHFFFAOYSA-N
XLogP4.15
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine
CID 69242792
N-(2-bromo-4-methylphenyl)-7H-purin-6-amine
CID 69241841
N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine
CID 108779625
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-7H-purin-6-amine
CID 108772051
N-(3-chloro-4-methylphenyl)-7H-purin-6-amine
CID 2155036
4-(7H-purin-6-ylamino)benzenesulfonic acid
CID 22147127
1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
CID 585012
aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine
CID 161488432
N-(2,3,4-trifluorophenyl)-7H-purin-6-amine
CID 69242349
N-(2,5-dimethoxyphenyl)-7H-purin-6-amine
CID 756650
3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 118478772
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-purin-6-amine
CID 108777633

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine?
The IUPAC name of 1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine (CID 108778162) is 1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine?
The canonical SMILES for 1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine is Cc1ccc(Nc2ccccc2Nc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of 1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine?
The InChIKey is WQTFZFLBZXYHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6/c1-12-6-8-13(9-7-12)23-14-4-2-3-5-15(14)24-18-16-17(20-10-19-16)21-11-22-18/h2-11,23H,1H3,(H2,19,20,21,22,24).
What are the key properties of 1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine?
1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine has a molecular weight of 316.37 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine is sourced from PubChem (CID 108778162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).