3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine

C25H19ClN6 — CID 108775255

IUPAC3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine
SMILESCc1nc(Nc2cccc(Nc3nc4ccccc4nc3Cl)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C25H19ClN6/c1-16-27-22(17-8-3-2-4-9-17)15-23(28-16)29-18-10-7-11-19(14-18)30-25-24(26)31-20-12-5-6-13-21(20)32-25/h2-15H,1H3,(H,30,32)(H,27,28,29)
InChIKeyRPDQDCOVFLLMPZ-UHFFFAOYSA-N
MW438.92 g/mol
LogP6.54
Rot. Bonds5

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

3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine (PubChem CID 108775255) has the molecular formula C25H19ClN6 and a molecular weight of 438.92 g/mol. Its IUPAC name is 3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine
PubChem CID108775255
Molecular FormulaC25H19ClN6
Molecular Weight438.92 g/mol
Exact Mass438.14
IUPAC Name3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine
SMILESCc1nc(Nc2cccc(Nc3nc4ccccc4nc3Cl)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C25H19ClN6/c1-16-27-22(17-8-3-2-4-9-17)15-23(28-16)29-18-10-7-11-19(14-18)30-25-24(26)31-20-12-5-6-13-21(20)32-25/h2-15H,1H3,(H,30,32)(H,27,28,29)
InChIKeyRPDQDCOVFLLMPZ-UHFFFAOYSA-N
XLogP6.54
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-pyrimidin-2-ylbenzene-1,3-diamine
CID 108775245
4-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenol
CID 16876818
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797307
N-(4-tert-butylphenyl)-2-methyl-6-phenylpyrimidin-4-amine
CID 9151407
N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide
CID 108736802
1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine
CID 108775233
4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine
CID 108775228
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
2-cyano-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108759716
2-methyl-N-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidin-4-amine
CID 3590842
2-(4-chlorophenoxy)-2-methyl-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108759708

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine (CID 108775255) is 3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine is Cc1nc(Nc2cccc(Nc3nc4ccccc4nc3Cl)c2)cc(-c2ccccc2)n1.
What is the InChIKey of 3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine?
The InChIKey is RPDQDCOVFLLMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6/c1-16-27-22(17-8-3-2-4-9-17)15-23(28-16)29-18-10-7-11-19(14-18)30-25-24(26)31-20-12-5-6-13-21(20)32-25/h2-15H,1H3,(H,30,32)(H,27,28,29).
What are the key properties of 3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine?
3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine has a molecular weight of 438.92 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloroquinoxalin-2-yl)-1-N-(2-methyl-6-phenylpyrimidin-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 108775255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).