2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide

C22H25N5O2 — CID 109329366

IUPAC2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C)nc(Nc3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C22H25N5O2/c1-15-13-20(21(28)23-14-16-5-11-19(29-4)12-6-16)26-22(24-15)25-17-7-9-18(10-8-17)27(2)3/h5-13H,14H2,1-4H3,(H,23,28)(H,24,25,26)
InChIKeySZWPYONSIPOUOQ-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.53
Rot. Bonds7

About 2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide

2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 109329366) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide
PubChem CID109329366
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C)nc(Nc3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C22H25N5O2/c1-15-13-20(21(28)23-14-16-5-11-19(29-4)12-6-16)26-22(24-15)25-17-7-9-18(10-8-17)27(2)3/h5-13H,14H2,1-4H3,(H,23,28)(H,24,25,26)
InChIKeySZWPYONSIPOUOQ-UHFFFAOYSA-N
XLogP3.53
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109331159
2-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109329352
2-(2,6-dimethylanilino)-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109329340
N-[4-(dimethylamino)phenyl]-2-(4-ethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109336288
2-[4-(dimethylamino)anilino]-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-4-carboxamide
CID 109325671
2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328794
N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109327296
5-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109234453
2-(5-chloro-2-methylanilino)-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109329355
2-(cyclopropylamino)-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109319676
2-(4-ethylanilino)-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328770
N-[[4-(dimethylamino)phenyl]methyl]-6-methoxyquinoline-2-carboxamide
CID 33318425

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide (CID 109329366) is 2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide is COc1ccc(CNC(=O)c2cc(C)nc(Nc3ccc(N(C)C)cc3)n2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is SZWPYONSIPOUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15-13-20(21(28)23-14-16-5-11-19(29-4)12-6-16)26-22(24-15)25-17-7-9-18(10-8-17)27(2)3/h5-13H,14H2,1-4H3,(H,23,28)(H,24,25,26).
What are the key properties of 2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide?
2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109329366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).