N-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C22H17ClF4N6O — CID 162662767

IUPACN-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1ccc(F)cc1Cl)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C22H17ClF4N6O/c23-18-9-15(24)5-4-13(18)10-30-32-21(34)33-7-6-19-17(11-33)20(29-12-28-19)31-16-3-1-2-14(8-16)22(25,26)27/h1-5,8-10,12H,6-7,11H2,(H,32,34)(H,28,29,31)/b30-10+
InChIKeyAKJPLHAFMUFSEO-WXMAUWIXSA-N
MW492.86 g/mol
LogP5.13
Rot. Bonds4

About N-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 162662767) has the molecular formula C22H17ClF4N6O and a molecular weight of 492.86 g/mol. Its IUPAC name is N-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID162662767
Molecular FormulaC22H17ClF4N6O
Molecular Weight492.86 g/mol
Exact Mass492.11
IUPAC NameN-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1ccc(F)cc1Cl)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C22H17ClF4N6O/c23-18-9-15(24)5-4-13(18)10-30-32-21(34)33-7-6-19-17(11-33)20(29-12-28-19)31-16-3-1-2-14(8-16)22(25,26)27/h1-5,8-10,12H,6-7,11H2,(H,32,34)(H,28,29,31)/b30-10+
InChIKeyAKJPLHAFMUFSEO-WXMAUWIXSA-N
XLogP5.13
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.86
LogP ≤ 55.13
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)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 162662767) is N-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(N/N=C/c1ccc(F)cc1Cl)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1.
What is the InChIKey of N-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is AKJPLHAFMUFSEO-WXMAUWIXSA-N. The full InChI is InChI=1S/C22H17ClF4N6O/c23-18-9-15(24)5-4-13(18)10-30-32-21(34)33-7-6-19-17(11-33)20(29-12-28-19)31-16-3-1-2-14(8-16)22(25,26)27/h1-5,8-10,12H,6-7,11H2,(H,32,34)(H,28,29,31)/b30-10+.
What are the key properties of N-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 492.86 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162662767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).