1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea

C18H22BrN5O — CID 11741937

IUPAC1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea
SMILESCCCNC(=O)Nc1c(C)cc(/C(CBr)=N/c2ccccn2)cc1N
InChIInChI=1S/C18H22BrN5O/c1-3-7-22-18(25)24-17-12(2)9-13(10-14(17)20)15(11-19)23-16-6-4-5-8-21-16/h4-6,8-10H,3,7,11,20H2,1-2H3,(H2,22,24,25)/b23-15+
InChIKeyOOMGWXVFEWYXJF-HZHRSRAPSA-N
MW404.31 g/mol
LogP4.02
Rot. Bonds6

About 1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea

1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea (PubChem CID 11741937) has the molecular formula C18H22BrN5O and a molecular weight of 404.31 g/mol. Its IUPAC name is 1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea.

Molecular Properties

Compound Name1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea
PubChem CID11741937
Molecular FormulaC18H22BrN5O
Molecular Weight404.31 g/mol
Exact Mass403.10
IUPAC Name1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea
SMILESCCCNC(=O)Nc1c(C)cc(/C(CBr)=N/c2ccccn2)cc1N
InChIInChI=1S/C18H22BrN5O/c1-3-7-22-18(25)24-17-12(2)9-13(10-14(17)20)15(11-19)23-16-6-4-5-8-21-16/h4-6,8-10H,3,7,11,20H2,1-2H3,(H2,22,24,25)/b23-15+
InChIKeyOOMGWXVFEWYXJF-HZHRSRAPSA-N
XLogP4.02
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea 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-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea?
The IUPAC name of 1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea (CID 11741937) is 1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea.
What is the SMILES notation for 1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea?
The canonical SMILES for 1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea is CCCNC(=O)Nc1c(C)cc(/C(CBr)=N/c2ccccn2)cc1N.
What is the InChIKey of 1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea?
The InChIKey is OOMGWXVFEWYXJF-HZHRSRAPSA-N. The full InChI is InChI=1S/C18H22BrN5O/c1-3-7-22-18(25)24-17-12(2)9-13(10-14(17)20)15(11-19)23-16-6-4-5-8-21-16/h4-6,8-10H,3,7,11,20H2,1-2H3,(H2,22,24,25)/b23-15+.
What are the key properties of 1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea?
1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea has a molecular weight of 404.31 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea is sourced from PubChem (CID 11741937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).