2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide

C20H18ClFN4O2 — CID 42474455

IUPAC2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide
SMILESCCOc1cc(Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)nc(C)n1
InChIInChI=1S/C20H18ClFN4O2/c1-3-28-19-11-18(23-12(2)24-19)25-14-5-7-15(8-6-14)26-20(27)16-9-4-13(22)10-17(16)21/h4-11H,3H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeySBRQVBKBGAYLJZ-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.97
Rot. Bonds6

About 2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide

2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide (PubChem CID 42474455) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide
PubChem CID42474455
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide
SMILESCCOc1cc(Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)nc(C)n1
InChIInChI=1S/C20H18ClFN4O2/c1-3-28-19-11-18(23-12(2)24-19)25-14-5-7-15(8-6-14)26-20(27)16-9-4-13(22)10-17(16)21/h4-11H,3H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeySBRQVBKBGAYLJZ-UHFFFAOYSA-N
XLogP4.97
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-fluoro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 42474385
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide
CID 42474427
1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 42474625
2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333309
2-chloro-4-fluoro-N-[4-[(6-methylpyridazin-3-yl)amino]phenyl]benzamide
CID 50946377
1-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 42474616
2-chloro-N-(3,4-diethoxyphenyl)-4-fluorobenzamide
CID 26212713
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2-ethylbutanamide
CID 42474406
2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122297586
2-chloro-N-(4-ethylphenyl)-4-fluorobenzamide
CID 26697286
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 42474443

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide (CID 42474455) is 2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide is CCOc1cc(Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)nc(C)n1.
What is the InChIKey of 2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide?
The InChIKey is SBRQVBKBGAYLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-3-28-19-11-18(23-12(2)24-19)25-14-5-7-15(8-6-14)26-20(27)16-9-4-13(22)10-17(16)21/h4-11H,3H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide?
2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide has a molecular weight of 400.84 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 42474455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).