N-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine

C21H16ClF3N4O — CID 6426147

IUPACN-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine
SMILESCOc1ccc2nc(C(F)(F)F)c3c(NCCc4ccc(Cl)cc4)ncnc3c2c1
InChIInChI=1S/C21H16ClF3N4O/c1-30-14-6-7-16-15(10-14)18-17(19(29-16)21(23,24)25)20(28-11-27-18)26-9-8-12-2-4-13(22)5-3-12/h2-7,10-11H,8-9H2,1H3,(H,26,27,28)
InChIKeyOJRVMJYQWFXXDJ-UHFFFAOYSA-N
MW432.83 g/mol
LogP5.51
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine

N-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine (PubChem CID 6426147) has the molecular formula C21H16ClF3N4O and a molecular weight of 432.83 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine
PubChem CID6426147
Molecular FormulaC21H16ClF3N4O
Molecular Weight432.83 g/mol
Exact Mass432.10
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine
SMILESCOc1ccc2nc(C(F)(F)F)c3c(NCCc4ccc(Cl)cc4)ncnc3c2c1
InChIInChI=1S/C21H16ClF3N4O/c1-30-14-6-7-16-15(10-14)18-17(19(29-16)21(23,24)25)20(28-11-27-18)26-9-8-12-2-4-13(22)5-3-12/h2-7,10-11H,8-9H2,1H3,(H,26,27,28)
InChIKeyOJRVMJYQWFXXDJ-UHFFFAOYSA-N
XLogP5.51
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.83
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
6-chloro-2-methoxy-N-(3-pyridyl)acridin-9-amine
CID 408350
N~4~-benzyl-N~2~-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 1330474
6-methoxy-N-phenylquinazolin-4-amine
CID 5328186
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-amine
CID 5329024
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329047
N-(4-chloro-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329050
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 23727980
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 3234673
4-amino-6-[[(1S)-1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 49872831
2-chloro-4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinazoline
CID 71542890
6-chloro-N-[(E)-1H-imidazol-2-ylmethylideneamino]-2-methoxyacridin-9-amine
CID 135401991

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine (CID 6426147) is N-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine is COc1ccc2nc(C(F)(F)F)c3c(NCCc4ccc(Cl)cc4)ncnc3c2c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine?
The InChIKey is OJRVMJYQWFXXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O/c1-30-14-6-7-16-15(10-14)18-17(19(29-16)21(23,24)25)20(28-11-27-18)26-9-8-12-2-4-13(22)5-3-12/h2-7,10-11H,8-9H2,1H3,(H,26,27,28).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine?
N-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine has a molecular weight of 432.83 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-9-methoxy-5-(trifluoromethyl)pyrimido[5,4-c]quinolin-4-amine is sourced from PubChem (CID 6426147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).