1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine

C22H18N8 — CID 108775233

IUPAC1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine
SMILESCc1nc(Nc2cccc(Nc3ncnc4nc[nH]c34)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C22H18N8/c1-14-27-18(15-6-3-2-4-7-15)11-19(28-14)29-16-8-5-9-17(10-16)30-22-20-21(24-12-23-20)25-13-26-22/h2-13H,1H3,(H,27,28,29)(H2,23,24,25,26,30)
InChIKeyQCNHFKWEECULIU-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.61
Rot. Bonds5

About 1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine

1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine (PubChem CID 108775233) has the molecular formula C22H18N8 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine
PubChem CID108775233
Molecular FormulaC22H18N8
Molecular Weight394.44 g/mol
Exact Mass394.17
IUPAC Name1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine
SMILESCc1nc(Nc2cccc(Nc3ncnc4nc[nH]c34)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C22H18N8/c1-14-27-18(15-6-3-2-4-7-15)11-19(28-14)29-16-8-5-9-17(10-16)30-22-20-21(24-12-23-20)25-13-26-22/h2-13H,1H3,(H,27,28,29)(H2,23,24,25,26,30)
InChIKeyQCNHFKWEECULIU-UHFFFAOYSA-N
XLogP4.61
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-pyrimidin-2-ylbenzene-1,3-diamine
CID 108775245
4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine
CID 108775228
3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine
CID 108775255
N-(3-chloro-4-methylphenyl)-7H-purin-6-amine
CID 2155036
N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-7H-purin-6-amine
CID 108778059
N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine
CID 108779625
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797307
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-7H-purin-6-amine
CID 108772051
4-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenol
CID 16876818
N-(3-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808442
3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108736842
N-(4-tert-butylphenyl)-2-methyl-6-phenylpyrimidin-4-amine
CID 9151407

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine?
The IUPAC name of 1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine (CID 108775233) is 1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine?
The canonical SMILES for 1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine is Cc1nc(Nc2cccc(Nc3ncnc4nc[nH]c34)c2)cc(-c2ccccc2)n1.
What is the InChIKey of 1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine?
The InChIKey is QCNHFKWEECULIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8/c1-14-27-18(15-6-3-2-4-7-15)11-19(28-14)29-16-8-5-9-17(10-16)30-22-20-21(24-12-23-20)25-13-26-22/h2-13H,1H3,(H,27,28,29)(H2,23,24,25,26,30).
What are the key properties of 1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine?
1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine has a molecular weight of 394.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine is sourced from PubChem (CID 108775233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).