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

C22H18ClF3N6O — CID 146014477

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C22H18ClF3N6O/c23-16-6-4-14(5-7-16)11-29-31-21(33)32-9-8-19-18(12-32)20(28-13-27-19)30-17-3-1-2-15(10-17)22(24,25)26/h1-7,10-11,13H,8-9,12H2,(H,31,33)(H,27,28,30)/b29-11+
InChIKeyVHRNHTUEITYZIH-VPUKRXIYSA-N
MW474.87 g/mol
LogP4.99
Rot. Bonds4

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

N-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 146014477) has the molecular formula C22H18ClF3N6O and a molecular weight of 474.87 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID146014477
Molecular FormulaC22H18ClF3N6O
Molecular Weight474.87 g/mol
Exact Mass474.12
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C22H18ClF3N6O/c23-16-6-4-14(5-7-16)11-29-31-21(33)32-9-8-19-18(12-32)20(28-13-27-19)30-17-3-1-2-15(10-17)22(24,25)26/h1-7,10-11,13H,8-9,12H2,(H,31,33)(H,27,28,30)/b29-11+
InChIKeyVHRNHTUEITYZIH-VPUKRXIYSA-N
XLogP4.99
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.87
LogP ≤ 54.99
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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Related Compounds

ATX inhibitor 18
CID 162658067
1-[4-[(6-Aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 71764221
4-(2-chlorophenyl)-N-(3-ethylphenyl)-2-(pyridin-3-yl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54586410
4-(3-chloro-4-fluoroanilino)-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 141535096
N-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]-4-(3-chloro-4-fluoroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 141535114
N-(3-chloro-4-fluorophenyl)-2-(4-propan-2-ylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 49778550
2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
CID 66572571
1-[4-(3-Chloro-4-fluoroanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea
CID 127052994
N-[(E)-(4-methylphenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 145968146
4-(3-bromoanilino)-N-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 145970883
4-(3-chloro-4-fluoroanilino)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 145986345
4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 162645721

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 146014477) is N-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(N/N=C/c1ccc(Cl)cc1)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is VHRNHTUEITYZIH-VPUKRXIYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O/c23-16-6-4-14(5-7-16)11-29-31-21(33)32-9-8-19-18(12-32)20(28-13-27-19)30-17-3-1-2-15(10-17)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 N-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 474.87 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 146014477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).