1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide

C22H34Br2N4O — CID 12857638

IUPAC1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide
SMILESBr.Br.Cc1cc(C)nc(N(CCN(Cc2ccccc2)C(C)C)C(=O)N(C)C)c1
InChIInChI=1S/C22H32N4O.2BrH/c1-17(2)25(16-20-10-8-7-9-11-20)12-13-26(22(27)24(5)6)21-15-18(3)14-19(4)23-21;;/h7-11,14-15,17H,12-13,16H2,1-6H3;2*1H
InChIKeyLOSZYMHDNKHPFZ-UHFFFAOYSA-N
MW530.35 g/mol
LogP5.25
Rot. Bonds7

About 1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide

1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide (PubChem CID 12857638) has the molecular formula C22H34Br2N4O and a molecular weight of 530.35 g/mol. Its IUPAC name is 1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide.

Molecular Properties

Compound Name1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide
PubChem CID12857638
Molecular FormulaC22H34Br2N4O
Molecular Weight530.35 g/mol
Exact Mass528.11
IUPAC Name1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide
SMILESBr.Br.Cc1cc(C)nc(N(CCN(Cc2ccccc2)C(C)C)C(=O)N(C)C)c1
InChIInChI=1S/C22H32N4O.2BrH/c1-17(2)25(16-20-10-8-7-9-11-20)12-13-26(22(27)24(5)6)21-15-18(3)14-19(4)23-21;;/h7-11,14-15,17H,12-13,16H2,1-6H3;2*1H
InChIKeyLOSZYMHDNKHPFZ-UHFFFAOYSA-N
XLogP5.25
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.35
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide?
The IUPAC name of 1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide (CID 12857638) is 1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide.
What is the SMILES notation for 1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide?
The canonical SMILES for 1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide is Br.Br.Cc1cc(C)nc(N(CCN(Cc2ccccc2)C(C)C)C(=O)N(C)C)c1.
What is the InChIKey of 1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide?
The InChIKey is LOSZYMHDNKHPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.2BrH/c1-17(2)25(16-20-10-8-7-9-11-20)12-13-26(22(27)24(5)6)21-15-18(3)14-19(4)23-21;;/h7-11,14-15,17H,12-13,16H2,1-6H3;2*1H.
What are the key properties of 1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide?
1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide has a molecular weight of 530.35 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl(propan-2-yl)amino]ethyl]-1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethylurea;dihydrobromide is sourced from PubChem (CID 12857638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).