N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide

C23H15ClF2N6O3 — CID 42602382

IUPACN-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide
SMILESO=C(Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C23H15ClF2N6O3/c24-18-9-15(4-6-20(18)26)30-22-11-21(27-12-28-22)29-13-2-1-3-14(8-13)31-23(33)17-10-16(32(34)35)5-7-19(17)25/h1-12H,(H,31,33)(H2,27,28,29,30)
InChIKeyUJNVWNGECKSZGN-UHFFFAOYSA-N
MW496.86 g/mol
LogP6.06
Rot. Bonds7

About N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide

N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide (PubChem CID 42602382) has the molecular formula C23H15ClF2N6O3 and a molecular weight of 496.86 g/mol. Its IUPAC name is N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide
PubChem CID42602382
Molecular FormulaC23H15ClF2N6O3
Molecular Weight496.86 g/mol
Exact Mass496.09
IUPAC NameN-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide
SMILESO=C(Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C23H15ClF2N6O3/c24-18-9-15(4-6-20(18)26)30-22-11-21(27-12-28-22)29-13-2-1-3-14(8-13)31-23(33)17-10-16(32(34)35)5-7-19(17)25/h1-12H,(H,31,33)(H2,27,28,29,30)
InChIKeyUJNVWNGECKSZGN-UHFFFAOYSA-N
XLogP6.06
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.86
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429
N-(4-bromo-3-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 103824688
N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
CID 2852992
2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide
CID 42602539
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
6-(3-chloro-4-fluoroanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109358265
2-fluoro-5-nitro-N-pyridin-4-ylbenzamide
CID 43377474
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide
CID 42602536
2-chloro-N-(3-chloro-4-fluorophenyl)-3-nitrobenzamide
CID 115930885
2-chloro-4,5-difluoro-N-(3-nitrophenyl)benzamide
CID 797365
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide?
The IUPAC name of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide (CID 42602382) is N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide?
The canonical SMILES for N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide is O=C(Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide?
The InChIKey is UJNVWNGECKSZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF2N6O3/c24-18-9-15(4-6-20(18)26)30-22-11-21(27-12-28-22)29-13-2-1-3-14(8-13)31-23(33)17-10-16(32(34)35)5-7-19(17)25/h1-12H,(H,31,33)(H2,27,28,29,30).
What are the key properties of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide?
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide has a molecular weight of 496.86 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 42602382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).