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

C22H18BrF3N6O — CID 162668538

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

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

N-[(E)-(3-bromophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 162668538) has the molecular formula C22H18BrF3N6O and a molecular weight of 519.33 g/mol. Its IUPAC name is N-[(E)-(3-bromophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID162668538
Molecular FormulaC22H18BrF3N6O
Molecular Weight519.33 g/mol
Exact Mass518.07
IUPAC NameN-[(E)-(3-bromophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1cccc(Br)c1)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C22H18BrF3N6O/c23-16-5-1-3-14(9-16)11-29-31-21(33)32-8-7-19-18(12-32)20(28-13-27-19)30-17-6-2-4-15(10-17)22(24,25)26/h1-6,9-11,13H,7-8,12H2,(H,31,33)(H,27,28,30)/b29-11+
InChIKeySKMVOUBXGXTOON-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(E)-(3-bromophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 162668538) is N-[(E)-(3-bromophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(E)-(3-bromophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(N/N=C/c1cccc(Br)c1)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1.
What is the InChIKey of N-[(E)-(3-bromophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is SKMVOUBXGXTOON-VPUKRXIYSA-N. The full InChI is InChI=1S/C22H18BrF3N6O/c23-16-5-1-3-14(9-16)11-29-31-21(33)32-8-7-19-18(12-32)20(28-13-27-19)30-17-6-2-4-15(10-17)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 N-[(E)-(3-bromophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-[(E)-(3-bromophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-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 N-[(E)-(3-bromophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162668538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).