2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide

C19H17ClFN5O2 — CID 70186989

IUPAC2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)cc1
InChIInChI=1S/C19H17ClFN5O2/c1-22-19(27)10-28-14-5-2-12(3-6-14)25-17-9-18(24-11-23-17)26-13-4-7-16(21)15(20)8-13/h2-9,11H,10H2,1H3,(H,22,27)(H2,23,24,25,26)
InChIKeyWETGLGKNVFXDJB-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.88
Rot. Bonds7

About 2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide

2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 70186989) has the molecular formula C19H17ClFN5O2 and a molecular weight of 401.83 g/mol. Its IUPAC name is 2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
PubChem CID70186989
Molecular FormulaC19H17ClFN5O2
Molecular Weight401.83 g/mol
Exact Mass401.11
IUPAC Name2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)cc1
InChIInChI=1S/C19H17ClFN5O2/c1-22-19(27)10-28-14-5-2-12(3-6-14)25-17-9-18(24-11-23-17)26-13-4-7-16(21)15(20)8-13/h2-9,11H,10H2,1H3,(H,22,27)(H2,23,24,25,26)
InChIKeyWETGLGKNVFXDJB-UHFFFAOYSA-N
XLogP3.88
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865975
N-[6-(3-chloro-4-fluoroanilino)pyridazin-3-yl]-2-(4-methylphenoxy)acetamide
CID 113047843
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109358556
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine
CID 112856757
6-(3-chloro-4-fluoroanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109358265
N-(3-chloro-4-fluorophenyl)-2-phenoxyacetamide
CID 924892
2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide
CID 42602539
N-(3-chloro-4-fluorophenyl)-2-(4-formylphenoxy)acetamide
CID 2215496
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112862613
2-(4-chlorophenoxy)-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 121073975
2-(3,5-dichlorophenoxy)-N-methylacetamide
CID 7848470

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide (CID 70186989) is 2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)cc1.
What is the InChIKey of 2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is WETGLGKNVFXDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O2/c1-22-19(27)10-28-14-5-2-12(3-6-14)25-17-9-18(24-11-23-17)26-13-4-7-16(21)15(20)8-13/h2-9,11H,10H2,1H3,(H,22,27)(H2,23,24,25,26).
What are the key properties of 2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide?
2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 401.83 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 70186989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).