N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

C23H24Cl2N6O2 — CID 171834950

IUPACN-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
SMILESCOc1nc(Nc2ccc(N3CCNCC3)c(C)c2)ncc1C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C23H24Cl2N6O2/c1-14-12-15(6-7-19(14)31-10-8-26-9-11-31)28-23-27-13-16(22(30-23)33-2)21(32)29-20-17(24)4-3-5-18(20)25/h3-7,12-13,26H,8-11H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyAUWOOEDJSKEIKN-UHFFFAOYSA-N
MW487.39 g/mol
LogP4.51
Rot. Bonds6

About N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 171834950) has the molecular formula C23H24Cl2N6O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID171834950
Molecular FormulaC23H24Cl2N6O2
Molecular Weight487.39 g/mol
Exact Mass486.13
IUPAC NameN-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
SMILESCOc1nc(Nc2ccc(N3CCNCC3)c(C)c2)ncc1C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C23H24Cl2N6O2/c1-14-12-15(6-7-19(14)31-10-8-26-9-11-31)28-23-27-13-16(22(30-23)33-2)21(32)29-20-17(24)4-3-5-18(20)25/h3-7,12-13,26H,8-11H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyAUWOOEDJSKEIKN-UHFFFAOYSA-N
XLogP4.51
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69065935
6-(2,6-dichlorophenyl)-8-methyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-5-one
CID 118189169
N-(2,6-dichlorophenyl)-4-methoxy-2-methylpyrimidine-5-carboxamide
CID 171834940
N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
CID 171834953
2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
CID 11330740
4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69066170
N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 44562721
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide
CID 69066789
N-(2,6-dimethylphenyl)-2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide
CID 69063593
N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide
CID 171834772
N-(2-bromophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
CID 171834826
N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(3-methoxyphenoxy)pyrimidine-5-carboxamide
CID 69063649

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (CID 171834950) is N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is COc1nc(Nc2ccc(N3CCNCC3)c(C)c2)ncc1C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is AUWOOEDJSKEIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6O2/c1-14-12-15(6-7-19(14)31-10-8-26-9-11-31)28-23-27-13-16(22(30-23)33-2)21(32)29-20-17(24)4-3-5-18(20)25/h3-7,12-13,26H,8-11H2,1-2H3,(H,29,32)(H,27,28,30).
What are the key properties of N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 487.39 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 171834950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).