N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide

C21H22N4O2 — CID 109327296

IUPACN-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide
SMILESCCOc1ccc(Nc2nc(C)cc(C(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-3-27-18-11-9-17(10-12-18)24-21-23-15(2)13-19(25-21)20(26)22-14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyYGCWHXNQMLVWRI-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.86
Rot. Bonds7

About N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide

N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide (PubChem CID 109327296) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide
PubChem CID109327296
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide
SMILESCCOc1ccc(Nc2nc(C)cc(C(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-3-27-18-11-9-17(10-12-18)24-21-23-15(2)13-19(25-21)20(26)22-14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyYGCWHXNQMLVWRI-UHFFFAOYSA-N
XLogP3.86
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyanilino)-6-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109330057
2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328794
2-(4-ethoxyanilino)-6-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109335167
2-(4-ethoxyanilino)-N-(2-ethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336231
2-(4-ethoxyanilino)-N-(2-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337457
2-(3-acetamidoanilino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327308
2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109329366
6-methyl-2-(4-methylanilino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327711
6-methyl-N-[(3-methylphenyl)methyl]-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109327749
2-(3-acetylanilino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327306
2-(4-ethylanilino)-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328770
2-(4-ethoxyanilino)-6-methyl-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109325380

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide (CID 109327296) is N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide is CCOc1ccc(Nc2nc(C)cc(C(=O)NCc3ccccc3)n2)cc1.
What is the InChIKey of N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide?
The InChIKey is YGCWHXNQMLVWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-27-18-11-9-17(10-12-18)24-21-23-15(2)13-19(25-21)20(26)22-14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide?
N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109327296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).