3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide

C21H20ClFN4O — CID 58702480

IUPAC3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
SMILESCCN(C(=O)c1cccc(Cl)c1F)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C21H20ClFN4O/c1-3-27(20(28)16-10-7-11-17(22)19(16)23)18-12-13-24-21(26-18)25-14(2)15-8-5-4-6-9-15/h4-14H,3H2,1-2H3,(H,24,25,26)/t14-/m0/s1
InChIKeyMVKYYIJKXYYYCY-AWEZNQCLSA-N
MW398.87 g/mol
LogP5.11
Rot. Bonds6

About 3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide

3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide (PubChem CID 58702480) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
PubChem CID58702480
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
SMILESCCN(C(=O)c1cccc(Cl)c1F)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C21H20ClFN4O/c1-3-27(20(28)16-10-7-11-17(22)19(16)23)18-12-13-24-21(26-18)25-14(2)15-8-5-4-6-9-15/h4-14H,3H2,1-2H3,(H,24,25,26)/t14-/m0/s1
InChIKeyMVKYYIJKXYYYCY-AWEZNQCLSA-N
XLogP5.11
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The IUPAC name of 3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide (CID 58702480) is 3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide is CCN(C(=O)c1cccc(Cl)c1F)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of 3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The InChIKey is MVKYYIJKXYYYCY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-3-27(20(28)16-10-7-11-17(22)19(16)23)18-12-13-24-21(26-18)25-14(2)15-8-5-4-6-9-15/h4-14H,3H2,1-2H3,(H,24,25,26)/t14-/m0/s1.
What are the key properties of 3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide has a molecular weight of 398.87 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 58702480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).