6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide

C21H22ClN5O — CID 112850200

IUPAC6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2cccc(Cl)c2C)cc(C(=O)Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C21H22ClN5O/c1-13-17(22)6-5-7-18(13)26-20-12-19(23-14(2)24-20)21(28)25-15-8-10-16(11-9-15)27(3)4/h5-12H,1-4H3,(H,25,28)(H,23,24,26)
InChIKeyBYNPOIYOPUDKEO-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.81
Rot. Bonds5

About 6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide

6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 112850200) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide
PubChem CID112850200
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2cccc(Cl)c2C)cc(C(=O)Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C21H22ClN5O/c1-13-17(22)6-5-7-18(13)26-20-12-19(23-14(2)24-20)21(28)25-15-8-10-16(11-9-15)27(3)4/h5-12H,1-4H3,(H,25,28)(H,23,24,26)
InChIKeyBYNPOIYOPUDKEO-UHFFFAOYSA-N
XLogP4.81
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3-chloro-2-methylanilino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366792
N-[4-(dimethylamino)phenyl]-6-(4-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112850558
6-(4-cyanoanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide
CID 112850950
6-(2-chloroanilino)-N-(4-cyanophenyl)-2-methylpyrimidine-4-carboxamide
CID 112850016
N-(4-acetylphenyl)-6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849254
6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850220
N-(3-chloro-2-methylphenyl)-6-(3-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 112850219
N-(4-cyanophenyl)-6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849269
6-(3-chloro-2-methylanilino)-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850197
N-[4-(dimethylamino)phenyl]-2-methyl-6-(propylamino)pyrimidine-4-carboxamide
CID 109360129
N-(3-chloro-2-methylphenyl)-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112850211
N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 109369504

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide (CID 112850200) is 6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide is Cc1nc(Nc2cccc(Cl)c2C)cc(C(=O)Nc2ccc(N(C)C)cc2)n1.
What is the InChIKey of 6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is BYNPOIYOPUDKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-13-17(22)6-5-7-18(13)26-20-12-19(23-14(2)24-20)21(28)25-15-8-10-16(11-9-15)27(3)4/h5-12H,1-4H3,(H,25,28)(H,23,24,26).
What are the key properties of 6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide?
6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112850200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).