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

C22H18BrF3N6O — CID 162651148

IUPAC4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1cccc(C(F)(F)F)c1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1
InChIInChI=1S/C22H18BrF3N6O/c23-16-5-2-6-17(10-16)30-20-18-12-32(8-7-19(18)27-13-28-20)21(33)31-29-11-14-3-1-4-15(9-14)22(24,25)26/h1-6,9-11,13H,7-8,12H2,(H,31,33)(H,27,28,30)/b29-11+
InChIKeyOOKOFNUYCBFVDX-VPUKRXIYSA-N
MW519.33 g/mol
LogP5.10
Rot. Bonds4

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

4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 162651148) has the molecular formula C22H18BrF3N6O and a molecular weight of 519.33 g/mol. Its IUPAC name is 4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID162651148
Molecular FormulaC22H18BrF3N6O
Molecular Weight519.33 g/mol
Exact Mass518.07
IUPAC Name4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1cccc(C(F)(F)F)c1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1
InChIInChI=1S/C22H18BrF3N6O/c23-16-5-2-6-17(10-16)30-20-18-12-32(8-7-19(18)27-13-28-20)21(33)31-29-11-14-3-1-4-15(9-14)22(24,25)26/h1-6,9-11,13H,7-8,12H2,(H,31,33)(H,27,28,30)/b29-11+
InChIKeyOOKOFNUYCBFVDX-VPUKRXIYSA-N
XLogP5.10
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.33
LogP ≤ 55.10
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)-[3-(trifluoromethyl)phenyl]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

Related Compounds

4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 162659952
4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148508
4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 175094544
N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 6902080
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 6269141
N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102186
2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 92610851
N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5341237
2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 23723072
N-[(E)-(3-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 71722152
1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea
CID 148980870
4-chloro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 5134541

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 162651148) is 4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(N/N=C/c1cccc(C(F)(F)F)c1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1.
What is the InChIKey of 4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is OOKOFNUYCBFVDX-VPUKRXIYSA-N. The full InChI is InChI=1S/C22H18BrF3N6O/c23-16-5-2-6-17(10-16)30-20-18-12-32(8-7-19(18)27-13-28-20)21(33)31-29-11-14-3-1-4-15(9-14)22(24,25)26/h1-6,9-11,13H,7-8,12H2,(H,31,33)(H,27,28,30)/b29-11+.
What are the key properties of 4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 519.33 g/mol, XLogP of 5.10, 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)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162651148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).