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

C25H28N4O3 — CID 46886168

IUPACN-(4-hydroxybutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@H](Nc1nccc(N(CCCCO)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIInChI=1S/C25H28N4O3/c1-18(19-7-3-2-4-8-19)27-25-26-13-11-23(28-25)29(14-5-6-15-30)24(31)21-9-10-22-20(17-21)12-16-32-22/h2-4,7-11,13,17-18,30H,5-6,12,14-16H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyPOVQIDIVADCLAC-SFHVURJKSA-N
MW432.52 g/mol
LogP4.00
Rot. Bonds9

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

N-(4-hydroxybutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886168) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46886168
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-(4-hydroxybutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@H](Nc1nccc(N(CCCCO)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIInChI=1S/C25H28N4O3/c1-18(19-7-3-2-4-8-19)27-25-26-13-11-23(28-25)29(14-5-6-15-30)24(31)21-9-10-22-20(17-21)12-16-32-22/h2-4,7-11,13,17-18,30H,5-6,12,14-16H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyPOVQIDIVADCLAC-SFHVURJKSA-N
XLogP4.00
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(4-hydroxybutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886168) is N-(4-hydroxybutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(4-hydroxybutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(4-hydroxybutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is C[C@H](Nc1nccc(N(CCCCO)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1.
What is the InChIKey of N-(4-hydroxybutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is POVQIDIVADCLAC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-18(19-7-3-2-4-8-19)27-25-26-13-11-23(28-25)29(14-5-6-15-30)24(31)21-9-10-22-20(17-21)12-16-32-22/h2-4,7-11,13,17-18,30H,5-6,12,14-16H2,1H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of N-(4-hydroxybutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(4-hydroxybutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).