N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide

C20H17ClN6O — CID 91449820

IUPACN-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cccc(Nc2ncnc(N(C)c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C20H17ClN6O/c1-3-6-18(28)24-15-8-5-9-16(12-15)25-19-22-13-23-20(26-19)27(2)17-10-4-7-14(21)11-17/h4-5,7-13H,1-2H3,(H,24,28)(H,22,23,25,26)
InChIKeyFUKKMHPWDOYJQR-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.00
Rot. Bonds5

About N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide

N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide (PubChem CID 91449820) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide.

Molecular Properties

Compound NameN-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide
PubChem CID91449820
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC NameN-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cccc(Nc2ncnc(N(C)c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C20H17ClN6O/c1-3-6-18(28)24-15-8-5-9-16(12-15)25-19-22-13-23-20(26-19)27(2)17-10-4-7-14(21)11-17/h4-5,7-13H,1-2H3,(H,24,28)(H,22,23,25,26)
InChIKeyFUKKMHPWDOYJQR-UHFFFAOYSA-N
XLogP4.00
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide with MolForge

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Related Compounds

2-N-(3-chlorophenyl)-2-N-methyl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 23536510
2-N-(3-chlorophenyl)-4-N-(3-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 23536489
4-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenol
CID 23536028
bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline
CID 158113183
4-N-(1-benzylpiperidin-4-yl)-2-N-(3-chlorophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 23536242
N-[3-[[4-(3-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 23536377
ethyl N-(4-anilino-1,3,5-triazin-2-yl)-N-phenylcarbamate
CID 175015136
2-(3-acetamidoanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268731
N'-(3-chlorophenyl)-N-[3-(dimethylamino)phenyl]oxamide
CID 108516523
2-(3-chloroanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268705
N-(3-chlorophenyl)-3-(dimethylamino)benzamide
CID 690525
N-[3-[[4-[4-(4-chloroanilino)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68559705

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide?
The IUPAC name of N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide (CID 91449820) is N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide.
What is the SMILES notation for N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide?
The canonical SMILES for N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide is CC#CC(=O)Nc1cccc(Nc2ncnc(N(C)c3cccc(Cl)c3)n2)c1.
What is the InChIKey of N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide?
The InChIKey is FUKKMHPWDOYJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O/c1-3-6-18(28)24-15-8-5-9-16(12-15)25-19-22-13-23-20(26-19)27(2)17-10-4-7-14(21)11-17/h4-5,7-13H,1-2H3,(H,24,28)(H,22,23,25,26).
What are the key properties of N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide?
N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide has a molecular weight of 392.85 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide is sourced from PubChem (CID 91449820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).