2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine

C23H19ClN6O — CID 118859186

IUPAC2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3ncc4cccc(Cl)c4n3)cc2)nc2ccc(N)cc21
InChIInChI=1S/C23H19ClN6O/c1-30-20-11-16(25)7-10-19(20)28-22(30)26-12-14-5-8-17(9-6-14)31-23-27-13-15-3-2-4-18(24)21(15)29-23/h2-11,13H,12,25H2,1H3,(H,26,28)
InChIKeyKYKWUBFQFUBSQA-UHFFFAOYSA-N
MW430.90 g/mol
LogP5.16
Rot. Bonds5

About 2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine

2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine (PubChem CID 118859186) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is 2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine
PubChem CID118859186
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3ncc4cccc(Cl)c4n3)cc2)nc2ccc(N)cc21
InChIInChI=1S/C23H19ClN6O/c1-30-20-11-16(25)7-10-19(20)28-22(30)26-12-14-5-8-17(9-6-14)31-23-27-13-15-3-2-4-18(24)21(15)29-23/h2-11,13H,12,25H2,1H3,(H,26,28)
InChIKeyKYKWUBFQFUBSQA-UHFFFAOYSA-N
XLogP5.16
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine 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 2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
The IUPAC name of 2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine (CID 118859186) is 2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine is Cn1c(NCc2ccc(Oc3ncc4cccc(Cl)c4n3)cc2)nc2ccc(N)cc21.
What is the InChIKey of 2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
The InChIKey is KYKWUBFQFUBSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O/c1-30-20-11-16(25)7-10-19(20)28-22(30)26-12-14-5-8-17(9-6-14)31-23-27-13-15-3-2-4-18(24)21(15)29-23/h2-11,13H,12,25H2,1H3,(H,26,28).
What are the key properties of 2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine has a molecular weight of 430.90 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(8-chloroquinazolin-2-yl)oxyphenyl]methyl]-3-methylbenzimidazole-2,5-diamine is sourced from PubChem (CID 118859186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).