1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea

C24H23Cl2N7O — CID 2030568

IUPAC1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea
SMILESCc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C24H23Cl2N7O/c1-14-11-15(2)30-23(29-14)32-22(33-24(34)31-17-7-8-19(25)20(26)12-17)27-10-9-16-13-28-21-6-4-3-5-18(16)21/h3-8,11-13,28H,9-10H2,1-2H3,(H3,27,29,30,31,32,33,34)
InChIKeyUWKOCCKCVRXQLY-UHFFFAOYSA-N
MW496.40 g/mol
LogP5.71
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea

1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea (PubChem CID 2030568) has the molecular formula C24H23Cl2N7O and a molecular weight of 496.40 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea
PubChem CID2030568
Molecular FormulaC24H23Cl2N7O
Molecular Weight496.40 g/mol
Exact Mass495.13
IUPAC Name1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea
SMILESCc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C24H23Cl2N7O/c1-14-11-15(2)30-23(29-14)32-22(33-24(34)31-17-7-8-19(25)20(26)12-17)27-10-9-16-13-28-21-6-4-3-5-18(16)21/h3-8,11-13,28H,9-10H2,1-2H3,(H3,27,29,30,31,32,33,34)
InChIKeyUWKOCCKCVRXQLY-UHFFFAOYSA-N
XLogP5.71
TPSA107.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea 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-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea (CID 2030568) is 1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea is Cc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea?
The InChIKey is UWKOCCKCVRXQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N7O/c1-14-11-15(2)30-23(29-14)32-22(33-24(34)31-17-7-8-19(25)20(26)12-17)27-10-9-16-13-28-21-6-4-3-5-18(16)21/h3-8,11-13,28H,9-10H2,1-2H3,(H3,27,29,30,31,32,33,34).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea?
1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea has a molecular weight of 496.40 g/mol, XLogP of 5.71, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea is sourced from PubChem (CID 2030568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).