N-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide

C22H23FN4O — CID 46886054

IUPACN-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
SMILESCCN(C(=O)c1cc(C)ccc1F)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C22H23FN4O/c1-4-27(21(28)18-14-15(2)10-11-19(18)23)20-12-13-24-22(26-20)25-16(3)17-8-6-5-7-9-17/h5-14,16H,4H2,1-3H3,(H,24,25,26)/t16-/m0/s1
InChIKeyPMQUJQQHLURFKB-INIZCTEOSA-N
MW378.45 g/mol
LogP4.76
Rot. Bonds6

About N-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide

N-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide (PubChem CID 46886054) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is N-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
PubChem CID46886054
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC NameN-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
SMILESCCN(C(=O)c1cc(C)ccc1F)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C22H23FN4O/c1-4-27(21(28)18-14-15(2)10-11-19(18)23)20-12-13-24-22(26-20)25-16(3)17-8-6-5-7-9-17/h5-14,16H,4H2,1-3H3,(H,24,25,26)/t16-/m0/s1
InChIKeyPMQUJQQHLURFKB-INIZCTEOSA-N
XLogP4.76
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide (CID 46886054) is N-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide is CCN(C(=O)c1cc(C)ccc1F)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The InChIKey is PMQUJQQHLURFKB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-4-27(21(28)18-14-15(2)10-11-19(18)23)20-12-13-24-22(26-20)25-16(3)17-8-6-5-7-9-17/h5-14,16H,4H2,1-3H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of N-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
N-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide has a molecular weight of 378.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-fluoro-5-methyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 46886054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).