1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea

C17H22N4O — CID 113017108

IUPAC1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea
SMILESCc1cc(C)cc(Nc2ccc(NC(=O)NC(C)C)cn2)c1
InChIInChI=1S/C17H22N4O/c1-11(2)19-17(22)21-14-5-6-16(18-10-14)20-15-8-12(3)7-13(4)9-15/h5-11H,1-4H3,(H,18,20)(H2,19,21,22)
InChIKeyQEZUMEBKUWULSL-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.97
Rot. Bonds4

About 1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea

1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea (PubChem CID 113017108) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea
PubChem CID113017108
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea
SMILESCc1cc(C)cc(Nc2ccc(NC(=O)NC(C)C)cn2)c1
InChIInChI=1S/C17H22N4O/c1-11(2)19-17(22)21-14-5-6-16(18-10-14)20-15-8-12(3)7-13(4)9-15/h5-11H,1-4H3,(H,18,20)(H2,19,21,22)
InChIKeyQEZUMEBKUWULSL-UHFFFAOYSA-N
XLogP3.97
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113021512
1-[6-(2,4-dichloroanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113022247
1-(3,5-dimethylphenyl)-3-propan-2-ylurea
CID 4054179
1-[6-(2,4-difluoroanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113021903
N-[6-(3,5-dimethylanilino)-3-pyridinyl]-4-methylbenzamide
CID 113017060
tert-butyl N-[6-(3,5-dimethylanilino)-3-pyridinyl]carbamate
CID 113017105
1-propan-2-yl-3-[6-(propylamino)-3-pyridinyl]urea
CID 113009101
1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113018099
1-[6-(2-ethoxyanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113019637
2-methyl-N-[6-(3-methylanilino)-3-pyridinyl]propanamide
CID 113016197
2-methyl-N-[6-(2,4,6-trimethylanilino)-3-pyridinyl]propanamide
CID 113017883
1-[5-(2-bromoanilino)-2-pyridinyl]-3-propan-2-ylurea
CID 113035995

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea?
The IUPAC name of 1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea (CID 113017108) is 1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea is Cc1cc(C)cc(Nc2ccc(NC(=O)NC(C)C)cn2)c1.
What is the InChIKey of 1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea?
The InChIKey is QEZUMEBKUWULSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-11(2)19-17(22)21-14-5-6-16(18-10-14)20-15-8-12(3)7-13(4)9-15/h5-11H,1-4H3,(H,18,20)(H2,19,21,22).
What are the key properties of 1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea?
1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea has a molecular weight of 298.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea is sourced from PubChem (CID 113017108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).