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

C21H22N4O — CID 46886505

IUPACN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
SMILESCCN(C(=O)c1ccccc1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C21H22N4O/c1-3-25(20(26)18-12-8-5-9-13-18)19-14-15-22-21(24-19)23-16(2)17-10-6-4-7-11-17/h4-16H,3H2,1-2H3,(H,22,23,24)/t16-/m0/s1
InChIKeyNDKHUEXUSJSUTB-INIZCTEOSA-N
MW346.43 g/mol
LogP4.32
Rot. Bonds6

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

N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide (PubChem CID 46886505) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
PubChem CID46886505
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
SMILESCCN(C(=O)c1ccccc1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C21H22N4O/c1-3-25(20(26)18-12-8-5-9-13-18)19-14-15-22-21(24-19)23-16(2)17-10-6-4-7-11-17/h4-16H,3H2,1-2H3,(H,22,23,24)/t16-/m0/s1
InChIKeyNDKHUEXUSJSUTB-INIZCTEOSA-N
XLogP4.32
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide (CID 46886505) is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide is CCN(C(=O)c1ccccc1)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The InChIKey is NDKHUEXUSJSUTB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O/c1-3-25(20(26)18-12-8-5-9-13-18)19-14-15-22-21(24-19)23-16(2)17-10-6-4-7-11-17/h4-16H,3H2,1-2H3,(H,22,23,24)/t16-/m0/s1.
What are the key properties of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide has a molecular weight of 346.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 46886505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).