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

C22H18BrF3N6O2 — CID 162659952

IUPAC4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1ccc(OC(F)(F)F)cc1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1
InChIInChI=1S/C22H18BrF3N6O2/c23-15-2-1-3-16(10-15)30-20-18-12-32(9-8-19(18)27-13-28-20)21(33)31-29-11-14-4-6-17(7-5-14)34-22(24,25)26/h1-7,10-11,13H,8-9,12H2,(H,31,33)(H,27,28,30)/b29-11+
InChIKeyIQSRUIQVLQJFJQ-VPUKRXIYSA-N
MW535.32 g/mol
LogP4.98
Rot. Bonds5

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

4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 162659952) has the molecular formula C22H18BrF3N6O2 and a molecular weight of 535.32 g/mol. Its IUPAC name is 4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID162659952
Molecular FormulaC22H18BrF3N6O2
Molecular Weight535.32 g/mol
Exact Mass534.06
IUPAC Name4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1ccc(OC(F)(F)F)cc1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1
InChIInChI=1S/C22H18BrF3N6O2/c23-15-2-1-3-16(10-15)30-20-18-12-32(9-8-19(18)27-13-28-20)21(33)31-29-11-14-4-6-17(7-5-14)34-22(24,25)26/h1-7,10-11,13H,8-9,12H2,(H,31,33)(H,27,28,30)/b29-11+
InChIKeyIQSRUIQVLQJFJQ-VPUKRXIYSA-N
XLogP4.98
TPSA91.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.32
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 162651148
4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 175094544
N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102186
(4-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 69271185
5-bromo-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 66342350
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 59382717
(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 126745159
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide
CID 136653431
4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 4044463
cyclopropyl-[4-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 56874784
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 45109462

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 162659952) is 4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(N/N=C/c1ccc(OC(F)(F)F)cc1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1.
What is the InChIKey of 4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is IQSRUIQVLQJFJQ-VPUKRXIYSA-N. The full InChI is InChI=1S/C22H18BrF3N6O2/c23-15-2-1-3-16(10-15)30-20-18-12-32(9-8-19(18)27-13-28-20)21(33)31-29-11-14-4-6-17(7-5-14)34-22(24,25)26/h1-7,10-11,13H,8-9,12H2,(H,31,33)(H,27,28,30)/b29-11+.
What are the key properties of 4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 535.32 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162659952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).