N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

C23H24N4O2 — CID 46886479

IUPACN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCN(C(=O)c1cccc2c1OCC2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C23H24N4O2/c1-3-27(22(28)19-11-7-10-18-13-15-29-21(18)19)20-12-14-24-23(26-20)25-16(2)17-8-5-4-6-9-17/h4-12,14,16H,3,13,15H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyPXLGKSQQCMILTB-INIZCTEOSA-N
MW388.47 g/mol
LogP4.25
Rot. Bonds6

About N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 46886479) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID46886479
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCN(C(=O)c1cccc2c1OCC2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C23H24N4O2/c1-3-27(22(28)19-11-7-10-18-13-15-29-21(18)19)20-12-14-24-23(26-20)25-16(2)17-8-5-4-6-9-17/h4-12,14,16H,3,13,15H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyPXLGKSQQCMILTB-INIZCTEOSA-N
XLogP4.25
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.25
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]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 46886479) is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is CCN(C(=O)c1cccc2c1OCC2)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is PXLGKSQQCMILTB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-3-27(22(28)19-11-7-10-18-13-15-29-21(18)19)20-12-14-24-23(26-20)25-16(2)17-8-5-4-6-9-17/h4-12,14,16H,3,13,15H2,1-2H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 4.25, 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]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 46886479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).