N-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

C24H26N4O3 — CID 46886116

IUPACN-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCOCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C24H26N4O3/c1-17(18-6-4-3-5-7-18)26-24-25-12-10-22(27-24)28(13-15-30-2)23(29)20-8-9-21-19(16-20)11-14-31-21/h3-10,12,16-17H,11,13-15H2,1-2H3,(H,25,26,27)/t17-/m0/s1
InChIKeyWGGPLBBTAVVSFR-KRWDZBQOSA-N
MW418.50 g/mol
LogP3.88
Rot. Bonds8

About N-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886116) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46886116
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCOCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C24H26N4O3/c1-17(18-6-4-3-5-7-18)26-24-25-12-10-22(27-24)28(13-15-30-2)23(29)20-8-9-21-19(16-20)11-14-31-21/h3-10,12,16-17H,11,13-15H2,1-2H3,(H,25,26,27)/t17-/m0/s1
InChIKeyWGGPLBBTAVVSFR-KRWDZBQOSA-N
XLogP3.88
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886116) is N-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is COCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is WGGPLBBTAVVSFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-17(18-6-4-3-5-7-18)26-24-25-12-10-22(27-24)28(13-15-30-2)23(29)20-8-9-21-19(16-20)11-14-31-21/h3-10,12,16-17H,11,13-15H2,1-2H3,(H,25,26,27)/t17-/m0/s1.
What are the key properties of N-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).