N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide

C18H19N3O2 — CID 126467343

IUPACN-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide
SMILESC=CCCC(=O)NCC1Cc2cccc(-c3cncnc3)c2O1
InChIInChI=1S/C18H19N3O2/c1-2-3-7-17(22)21-11-15-8-13-5-4-6-16(18(13)23-15)14-9-19-12-20-10-14/h2,4-6,9-10,12,15H,1,3,7-8,11H2,(H,21,22)
InChIKeyPHJGHQLOILKRSN-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.53
Rot. Bonds6

About N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide

N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide (PubChem CID 126467343) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide.

Molecular Properties

Compound NameN-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide
PubChem CID126467343
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC NameN-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide
SMILESC=CCCC(=O)NCC1Cc2cccc(-c3cncnc3)c2O1
InChIInChI=1S/C18H19N3O2/c1-2-3-7-17(22)21-11-15-8-13-5-4-6-16(18(13)23-15)14-9-19-12-20-10-14/h2,4-6,9-10,12,15H,1,3,7-8,11H2,(H,21,22)
InChIKeyPHJGHQLOILKRSN-UHFFFAOYSA-N
XLogP2.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-N-[[(2R)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
CID 26359145
N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide
CID 42468137
N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 45242280
N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide
CID 45242894
N-[[(2S)-7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide
CID 26345598
1-methyl-N-[[(2S)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 42434784
2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide
CID 45206858
3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42248339
2-(2-methyl-1,3-thiazol-4-yl)-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45166415
N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxolane-2-carboxamide
CID 45165954
2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45165731
5-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide
CID 45175739

Frequently Asked Questions

What is the IUPAC name of N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide?
The IUPAC name of N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide (CID 126467343) is N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide.
What is the SMILES notation for N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide?
The canonical SMILES for N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide is C=CCCC(=O)NCC1Cc2cccc(-c3cncnc3)c2O1.
What is the InChIKey of N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide?
The InChIKey is PHJGHQLOILKRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-2-3-7-17(22)21-11-15-8-13-5-4-6-16(18(13)23-15)14-9-19-12-20-10-14/h2,4-6,9-10,12,15H,1,3,7-8,11H2,(H,21,22).
What are the key properties of N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide?
N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide has a molecular weight of 309.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide is sourced from PubChem (CID 126467343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).