3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine

C36H37ClN8 — CID 162086523

IUPAC3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine
SMILESCc1cc(C)cc(N)c1.Cc1cc(C)cc(Nc2nccnc2Nc2ccccc2)c1.Clc1nccnc1Nc1ccccc1
InChIInChI=1S/C18H18N4.C10H8ClN3.C8H11N/c1-13-10-14(2)12-16(11-13)22-18-17(19-8-9-20-18)21-15-6-4-3-5-7-15;11-9-10(13-7-6-12-9)14-8-4-2-1-3-5-8;1-6-3-7(2)5-8(9)4-6/h3-12H,1-2H3,(H,19,21)(H,20,22);1-7H,(H,13,14);3-5H,9H2,1-2H3
InChIKeyZDAOGIRPYXTPEH-UHFFFAOYSA-N
MW617.20 g/mol
LogP9.34
Rot. Bonds6

About 3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine

3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine (PubChem CID 162086523) has the molecular formula C36H37ClN8 and a molecular weight of 617.20 g/mol. Its IUPAC name is 3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine.

Molecular Properties

Compound Name3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine
PubChem CID162086523
Molecular FormulaC36H37ClN8
Molecular Weight617.20 g/mol
Exact Mass616.28
IUPAC Name3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine
SMILESCc1cc(C)cc(N)c1.Cc1cc(C)cc(Nc2nccnc2Nc2ccccc2)c1.Clc1nccnc1Nc1ccccc1
InChIInChI=1S/C18H18N4.C10H8ClN3.C8H11N/c1-13-10-14(2)12-16(11-13)22-18-17(19-8-9-20-18)21-15-6-4-3-5-7-15;11-9-10(13-7-6-12-9)14-8-4-2-1-3-5-8;1-6-3-7(2)5-8(9)4-6/h3-12H,1-2H3,(H,19,21)(H,20,22);1-7H,(H,13,14);3-5H,9H2,1-2H3
InChIKeyZDAOGIRPYXTPEH-UHFFFAOYSA-N
XLogP9.34
TPSA113.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.20
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-N-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22540995
3-N-(3,5-dimethyl-4-pyridin-4-ylphenyl)-2-N-phenylpyrazine-2,3-diamine;ethane
CID 144782610
3-N-(5-chloroquinolin-8-yl)-5-methylbenzene-1,3-diamine
CID 116783012
3-chloro-2-N-phenylpyridine-2,5-diamine
CID 82472496
6-N-(3,5-dimethylphenyl)-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22540962
4-N-(3,5-dimethylphenyl)-6-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 22540968
N-(3-bromo-5-methoxyphenyl)-3-chloropyrazin-2-amine
CID 82860927
2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine
CID 84697272
3-(aminomethyl)-N-(3,5-dimethylphenyl)pyridin-2-amine
CID 82081174
3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine
CID 112647051
6-N-(4-chlorophenyl)-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148236
acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 142993577

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine?
The IUPAC name of 3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine (CID 162086523) is 3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine.
What is the SMILES notation for 3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine?
The canonical SMILES for 3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine is Cc1cc(C)cc(N)c1.Cc1cc(C)cc(Nc2nccnc2Nc2ccccc2)c1.Clc1nccnc1Nc1ccccc1.
What is the InChIKey of 3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine?
The InChIKey is ZDAOGIRPYXTPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4.C10H8ClN3.C8H11N/c1-13-10-14(2)12-16(11-13)22-18-17(19-8-9-20-18)21-15-6-4-3-5-7-15;11-9-10(13-7-6-12-9)14-8-4-2-1-3-5-8;1-6-3-7(2)5-8(9)4-6/h3-12H,1-2H3,(H,19,21)(H,20,22);1-7H,(H,13,14);3-5H,9H2,1-2H3.
What are the key properties of 3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine?
3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine has a molecular weight of 617.20 g/mol, XLogP of 9.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-phenylpyrazin-2-amine;3,5-dimethylaniline;3-N-(3,5-dimethylphenyl)-2-N-phenylpyrazine-2,3-diamine is sourced from PubChem (CID 162086523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).