5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C15H15ClN4O2 — CID 51081170

IUPAC5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NCCNc1ncccn1)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C15H15ClN4O2/c16-11-2-3-12-10(8-11)9-13(22-12)14(21)17-6-7-20-15-18-4-1-5-19-15/h1-5,8,13H,6-7,9H2,(H,17,21)(H,18,19,20)
InChIKeyBCTBWZHRSCWULA-UHFFFAOYSA-N
MW318.76 g/mol
LogP1.66
Rot. Bonds5

About 5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 51081170) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is 5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID51081170
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC Name5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NCCNc1ncccn1)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C15H15ClN4O2/c16-11-2-3-12-10(8-11)9-13(22-12)14(21)17-6-7-20-15-18-4-1-5-19-15/h1-5,8,13H,6-7,9H2,(H,17,21)(H,18,19,20)
InChIKeyBCTBWZHRSCWULA-UHFFFAOYSA-N
XLogP1.66
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42893127
(2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 94104892
(2R)-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9403274
(2R)-5-chloro-N-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 35035471
(2R)-5-chloro-N-(2-imidazol-1-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94017066
(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94183027
5-chloro-N-(3-propan-2-yloxypropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47123343
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
(2R)-5-chloro-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26705156
(2S)-5-chloro-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26705155
N-(3-amino-2-hydroxy-3-oxopropyl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 106164157
5-chloro-N-(cyclohexylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 24679615

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 51081170) is 5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(NCCNc1ncccn1)C1Cc2cc(Cl)ccc2O1.
What is the InChIKey of 5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is BCTBWZHRSCWULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2/c16-11-2-3-12-10(8-11)9-13(22-12)14(21)17-6-7-20-15-18-4-1-5-19-15/h1-5,8,13H,6-7,9H2,(H,17,21)(H,18,19,20).
What are the key properties of 5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 318.76 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 51081170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).