4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C21H18BrClN6O — CID 162667607

IUPAC4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1
InChIInChI=1S/C21H18BrClN6O/c22-15-2-1-3-17(10-15)27-20-18-12-29(9-8-19(18)24-13-25-20)21(30)28-26-11-14-4-6-16(23)7-5-14/h1-7,10-11,13H,8-9,12H2,(H,28,30)(H,24,25,27)/b26-11+
InChIKeyIVAFOAYXHMEFMS-KBKYJPHKSA-N
MW485.77 g/mol
LogP4.74
Rot. Bonds4

About 4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 162667607) has the molecular formula C21H18BrClN6O and a molecular weight of 485.77 g/mol. Its IUPAC name is 4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID162667607
Molecular FormulaC21H18BrClN6O
Molecular Weight485.77 g/mol
Exact Mass484.04
IUPAC Name4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1
InChIInChI=1S/C21H18BrClN6O/c22-15-2-1-3-17(10-15)27-20-18-12-29(9-8-19(18)24-13-25-20)21(30)28-26-11-14-4-6-16(23)7-5-14/h1-7,10-11,13H,8-9,12H2,(H,28,30)(H,24,25,27)/b26-11+
InChIKeyIVAFOAYXHMEFMS-KBKYJPHKSA-N
XLogP4.74
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.77
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide 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 4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 162667607) is 4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(N/N=C/c1ccc(Cl)cc1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1.
What is the InChIKey of 4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is IVAFOAYXHMEFMS-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H18BrClN6O/c22-15-2-1-3-17(10-15)27-20-18-12-29(9-8-19(18)24-13-25-20)21(30)28-26-11-14-4-6-16(23)7-5-14/h1-7,10-11,13H,8-9,12H2,(H,28,30)(H,24,25,27)/b26-11+.
What are the key properties of 4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 485.77 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162667607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).