N-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline

C23H23ClFN5O2 — CID 59151106

IUPACN-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline
SMILESCOc1cc(Nc2cccc(Cl)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C23H23ClFN5O2/c1-31-21-12-19(28-18-4-2-3-17(24)11-18)6-5-16(21)13-26-15-22-27-14-20(25)23(29-22)30-7-9-32-10-8-30/h2-6,11-14,28H,7-10,15H2,1H3/b26-13+
InChIKeySAORXVNANMRUEL-LGJNPRDNSA-N
MW455.92 g/mol
LogP4.48
Rot. Bonds7

About N-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline

N-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline (PubChem CID 59151106) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline
PubChem CID59151106
Molecular FormulaC23H23ClFN5O2
Molecular Weight455.92 g/mol
Exact Mass455.15
IUPAC NameN-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline
SMILESCOc1cc(Nc2cccc(Cl)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C23H23ClFN5O2/c1-31-21-12-19(28-18-4-2-3-17(24)11-18)6-5-16(21)13-26-15-22-27-14-20(25)23(29-22)30-7-9-32-10-8-30/h2-6,11-14,28H,7-10,15H2,1H3/b26-13+
InChIKeySAORXVNANMRUEL-LGJNPRDNSA-N
XLogP4.48
TPSA71.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-(3-chloro-4-(pyrazin-2-ylmethoxy)phenyl)-5-(1-(dimethylamino)propan-2-yloxy)quinazolin-4-amine
CID 11751635
N-[3-chloro-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 137658207
4-(2-Chloro-5-methoxyanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10110345
4-(2-Chloro-5-methoxyanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10177828
4-(3-Chloro-4-(2-pyridylmethoxy)anilino)-5-(1-methylpiperidin-4-yloxy)quinazoline
CID 10288761
N-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11210620
4-(((4-(3-Chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)(methyl)amino)-1-methylpiperidine-4-carboxamide
CID 11620055
2-(((4-(3-Chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)(methyl)amino)acetamide
CID 11682843
(S)-2-(((4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)(methyl)amino)-3-methoxypropanamide
CID 11719305
N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-methyl-5-(4-morpholinobut-1-ynyl)pyrimidin-4-amine
CID 11955434
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-morpholinoethylamino)-7H-purin-8(9H)-one
CID 16064250
N2-(3,5-dimorpholinophenyl)-N4-(5-methoxy-2-methylphenyl)-N4-methylpyrimidine-2,4-diamine
CID 25015107

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline?
The IUPAC name of N-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline (CID 59151106) is N-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline.
What is the SMILES notation for N-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline?
The canonical SMILES for N-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline is COc1cc(Nc2cccc(Cl)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of N-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline?
The InChIKey is SAORXVNANMRUEL-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c1-31-21-12-19(28-18-4-2-3-17(24)11-18)6-5-16(21)13-26-15-22-27-14-20(25)23(29-22)30-7-9-32-10-8-30/h2-6,11-14,28H,7-10,15H2,1H3/b26-13+.
What are the key properties of N-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline?
N-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline has a molecular weight of 455.92 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline is sourced from PubChem (CID 59151106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).