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

C23H22N4O2 — CID 46886504

IUPACN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-2-carboxamide
SMILESCCN(C(=O)c1cc2ccccc2o1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C23H22N4O2/c1-3-27(22(28)20-15-18-11-7-8-12-19(18)29-20)21-13-14-24-23(26-21)25-16(2)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyXSOOSUALZJDKDL-INIZCTEOSA-N
MW386.46 g/mol
LogP5.06
Rot. Bonds6

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

N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-2-carboxamide (PubChem CID 46886504) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-2-carboxamide
PubChem CID46886504
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-2-carboxamide
SMILESCCN(C(=O)c1cc2ccccc2o1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C23H22N4O2/c1-3-27(22(28)20-15-18-11-7-8-12-19(18)29-20)21-13-14-24-23(26-21)25-16(2)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyXSOOSUALZJDKDL-INIZCTEOSA-N
XLogP5.06
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-2-carboxamide (CID 46886504) is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-2-carboxamide is CCN(C(=O)c1cc2ccccc2o1)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-2-carboxamide?
The InChIKey is XSOOSUALZJDKDL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-3-27(22(28)20-15-18-11-7-8-12-19(18)29-20)21-13-14-24-23(26-21)25-16(2)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-2-carboxamide?
N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-2-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 46886504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).