N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-5-carboxamide

C23H22N4O2 — CID 46886478

IUPACN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-5-carboxamide
SMILESCCN(C(=O)c1ccc2occc2c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C23H22N4O2/c1-3-27(22(28)19-9-10-20-18(15-19)12-14-29-20)21-11-13-24-23(26-21)25-16(2)17-7-5-4-6-8-17/h4-16H,3H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyFMOXPSYOXCNFQE-INIZCTEOSA-N
MW386.46 g/mol
LogP5.06
Rot. Bonds6

About N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-5-carboxamide

N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-5-carboxamide (PubChem CID 46886478) 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-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-5-carboxamide
PubChem CID46886478
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-5-carboxamide
SMILESCCN(C(=O)c1ccc2occc2c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C23H22N4O2/c1-3-27(22(28)19-9-10-20-18(15-19)12-14-29-20)21-11-13-24-23(26-21)25-16(2)17-7-5-4-6-8-17/h4-16H,3H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyFMOXPSYOXCNFQE-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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Related Compounds

{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-pyrimidin-5-yl-amine
CID 11551775
{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-pyrimidin-2-yl-amine
CID 11573592
(5-Ethyl-pyrimidin-2-yl)-{2-[2-((R)-2-methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-amine
CID 11603022
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide
CID 46914759
N-(2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 11293575
3,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]furan-2-carboxamide
CID 16067639
5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-carboxylic acid 3-{[2-(2-methoxy-ethylamino)-pyrimidin-4-ylamino]-methyl}-benzylamide
CID 21047516
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866401
(S)-N-(4-aminobutyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866402
(S)-N-isobutyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886114
(S)-N-(cyclopropylmethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886115
(S)-N-(2-methoxyethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886116

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-5-carboxamide?
The IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-5-carboxamide (CID 46886478) is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-5-carboxamide?
The canonical SMILES for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-5-carboxamide is CCN(C(=O)c1ccc2occc2c1)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-5-carboxamide?
The InChIKey is FMOXPSYOXCNFQE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-3-27(22(28)19-9-10-20-18(15-19)12-14-29-20)21-11-13-24-23(26-21)25-16(2)17-7-5-4-6-8-17/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-5-carboxamide?
N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzofuran-5-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-5-carboxamide is sourced from PubChem (CID 46886478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).