2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide

C19H16Cl2FN5O — CID 42602539

IUPAC2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCC(Cl)C(=O)Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1
InChIInChI=1S/C19H16Cl2FN5O/c1-11(20)19(28)27-13-4-2-3-12(7-13)25-17-9-18(24-10-23-17)26-14-5-6-16(22)15(21)8-14/h2-11H,1H3,(H,27,28)(H2,23,24,25,26)
InChIKeyWZLXEYGXFTZLCU-UHFFFAOYSA-N
MW420.28 g/mol
LogP5.32
Rot. Bonds6

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

2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide (PubChem CID 42602539) has the molecular formula C19H16Cl2FN5O and a molecular weight of 420.28 g/mol. Its IUPAC name is 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide
PubChem CID42602539
Molecular FormulaC19H16Cl2FN5O
Molecular Weight420.28 g/mol
Exact Mass419.07
IUPAC Name2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCC(Cl)C(=O)Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1
InChIInChI=1S/C19H16Cl2FN5O/c1-11(20)19(28)27-13-4-2-3-12(7-13)25-17-9-18(24-10-23-17)26-14-5-6-16(22)15(21)8-14/h2-11H,1H3,(H,27,28)(H2,23,24,25,26)
InChIKeyWZLXEYGXFTZLCU-UHFFFAOYSA-N
XLogP5.32
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.28
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide
CID 42602536
N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865842
1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865975
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide
CID 42602382
4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine
CID 71013934
6-(3-chloro-4-fluoroanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109358265
N-[3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866710
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
N-[3-[[6-(2,6-dichloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866731
N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109358564
(2S)-2-chloro-N-(3-chlorophenyl)propanamide
CID 2404784

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide?
The IUPAC name of 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide (CID 42602539) is 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide is CC(Cl)C(=O)Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1.
What is the InChIKey of 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide?
The InChIKey is WZLXEYGXFTZLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FN5O/c1-11(20)19(28)27-13-4-2-3-12(7-13)25-17-9-18(24-10-23-17)26-14-5-6-16(22)15(21)8-14/h2-11H,1H3,(H,27,28)(H2,23,24,25,26).
What are the key properties of 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide?
2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide has a molecular weight of 420.28 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 42602539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).