4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide

C19H14ClFN6O2 — CID 15951658

IUPAC4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide
SMILESN#CCOc1ccc(Nc2nc(Nc3ccc(C(N)=O)cc3)ncc2F)cc1Cl
InChIInChI=1S/C19H14ClFN6O2/c20-14-9-13(5-6-16(14)29-8-7-22)25-18-15(21)10-24-19(27-18)26-12-3-1-11(2-4-12)17(23)28/h1-6,9-10H,8H2,(H2,23,28)(H2,24,25,26,27)
InChIKeyJDNJOMWHEGYGLU-UHFFFAOYSA-N
MW412.81 g/mol
LogP3.76
Rot. Bonds7

About 4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide

4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide (PubChem CID 15951658) has the molecular formula C19H14ClFN6O2 and a molecular weight of 412.81 g/mol. Its IUPAC name is 4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide
PubChem CID15951658
Molecular FormulaC19H14ClFN6O2
Molecular Weight412.81 g/mol
Exact Mass412.09
IUPAC Name4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide
SMILESN#CCOc1ccc(Nc2nc(Nc3ccc(C(N)=O)cc3)ncc2F)cc1Cl
InChIInChI=1S/C19H14ClFN6O2/c20-14-9-13(5-6-16(14)29-8-7-22)25-18-15(21)10-24-19(27-18)26-12-3-1-11(2-4-12)17(23)28/h1-6,9-10H,8H2,(H2,23,28)(H2,24,25,26,27)
InChIKeyJDNJOMWHEGYGLU-UHFFFAOYSA-N
XLogP3.76
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile
CID 66938999
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408
4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide
CID 25069699
5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide
CID 15605546
2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
CID 68872282
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 68874898
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
CID 59174417
N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 142899072
5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604613
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide (CID 15951658) is 4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide is N#CCOc1ccc(Nc2nc(Nc3ccc(C(N)=O)cc3)ncc2F)cc1Cl.
What is the InChIKey of 4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide?
The InChIKey is JDNJOMWHEGYGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6O2/c20-14-9-13(5-6-16(14)29-8-7-22)25-18-15(21)10-24-19(27-18)26-12-3-1-11(2-4-12)17(23)28/h1-6,9-10H,8H2,(H2,23,28)(H2,24,25,26,27).
What are the key properties of 4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide?
4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide has a molecular weight of 412.81 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 15951658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).