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

C25H29N5O2 — CID 46866402

IUPACN-(4-aminobutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@H](Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIInChI=1S/C25H29N5O2/c1-18(19-7-3-2-4-8-19)28-25-27-14-11-23(29-25)30(15-6-5-13-26)24(31)21-9-10-22-20(17-21)12-16-32-22/h2-4,7-11,14,17-18H,5-6,12-13,15-16,26H2,1H3,(H,27,28,29)/t18-/m0/s1
InChIKeyDCPIZZSRWDTFOS-SFHVURJKSA-N
MW431.54 g/mol
LogP3.97
Rot. Bonds9

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

N-(4-aminobutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46866402) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46866402
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC NameN-(4-aminobutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@H](Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIInChI=1S/C25H29N5O2/c1-18(19-7-3-2-4-8-19)28-25-27-14-11-23(29-25)30(15-6-5-13-26)24(31)21-9-10-22-20(17-21)12-16-32-22/h2-4,7-11,14,17-18H,5-6,12-13,15-16,26H2,1H3,(H,27,28,29)/t18-/m0/s1
InChIKeyDCPIZZSRWDTFOS-SFHVURJKSA-N
XLogP3.97
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.97
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-aminobutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(4-aminobutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46866402) is N-(4-aminobutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is C[C@H](Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1.
What is the InChIKey of N-(4-aminobutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is DCPIZZSRWDTFOS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-18(19-7-3-2-4-8-19)28-25-27-14-11-23(29-25)30(15-6-5-13-26)24(31)21-9-10-22-20(17-21)12-16-32-22/h2-4,7-11,14,17-18H,5-6,12-13,15-16,26H2,1H3,(H,27,28,29)/t18-/m0/s1.
What are the key properties of N-(4-aminobutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(4-aminobutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46866402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).