1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea

C21H22N4O — CID 113017689

IUPAC1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea
SMILESCCc1cccc(C)c1Nc1ccc(NC(=O)Nc2ccccc2)cn1
InChIInChI=1S/C21H22N4O/c1-3-16-9-7-8-15(2)20(16)25-19-13-12-18(14-22-19)24-21(26)23-17-10-5-4-6-11-17/h4-14H,3H2,1-2H3,(H,22,25)(H2,23,24,26)
InChIKeyDLHKBCVOFFHURY-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.34
Rot. Bonds5

About 1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea

1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea (PubChem CID 113017689) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea.

Molecular Properties

Compound Name1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea
PubChem CID113017689
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea
SMILESCCc1cccc(C)c1Nc1ccc(NC(=O)Nc2ccccc2)cn1
InChIInChI=1S/C21H22N4O/c1-3-16-9-7-8-15(2)20(16)25-19-13-12-18(14-22-19)24-21(26)23-17-10-5-4-6-11-17/h4-14H,3H2,1-2H3,(H,22,25)(H2,23,24,26)
InChIKeyDLHKBCVOFFHURY-UHFFFAOYSA-N
XLogP5.34
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]benzamide
CID 113017656
1-[6-(2-ethylanilino)-3-pyridinyl]-3-phenylurea
CID 113017398
N-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-4-methylbenzamide
CID 113017659
N-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]cyclobutanecarboxamide
CID 113017694
N-[6-(2,6-diethylanilino)-3-pyridinyl]benzamide
CID 113017964
N-[5-(2-ethyl-6-methylanilino)-2-pyridinyl]-2-methylpropanamide
CID 113032651
ethyl N-[5-(2-ethyl-6-methylanilino)-2-pyridinyl]carbamate
CID 113032674
N-[6-(2,6-dimethylanilino)-3-pyridinyl]-2-(2-fluorophenyl)acetamide
CID 113017196
6-(2-ethyl-6-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355812
N-[6-(2,6-diethylanilino)-3-pyridinyl]-3-phenoxypropanamide
CID 113017972
1-[6-(methylamino)-3-pyridinyl]-3-phenylurea
CID 115268499
1-phenyl-3-[6-(propylamino)-3-pyridinyl]urea
CID 113009091

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea?
The IUPAC name of 1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea (CID 113017689) is 1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea.
What is the SMILES notation for 1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea?
The canonical SMILES for 1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea is CCc1cccc(C)c1Nc1ccc(NC(=O)Nc2ccccc2)cn1.
What is the InChIKey of 1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea?
The InChIKey is DLHKBCVOFFHURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-3-16-9-7-8-15(2)20(16)25-19-13-12-18(14-22-19)24-21(26)23-17-10-5-4-6-11-17/h4-14H,3H2,1-2H3,(H,22,25)(H2,23,24,26).
What are the key properties of 1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea?
1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea has a molecular weight of 346.43 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea is sourced from PubChem (CID 113017689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).