(2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide

C13H11ClN4O2 — CID 94104892

IUPAC(2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide
SMILESO=C(NNc1ncccn1)[C@@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C13H11ClN4O2/c14-9-2-3-10-8(6-9)7-11(20-10)12(19)17-18-13-15-4-1-5-16-13/h1-6,11H,7H2,(H,17,19)(H,15,16,18)/t11-/m0/s1
InChIKeyLSSSUGRSJVXZHE-NSHDSACASA-N
MW290.71 g/mol
LogP1.58
Rot. Bonds3

About (2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide

(2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide (PubChem CID 94104892) has the molecular formula C13H11ClN4O2 and a molecular weight of 290.71 g/mol. Its IUPAC name is (2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name(2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide
PubChem CID94104892
Molecular FormulaC13H11ClN4O2
Molecular Weight290.71 g/mol
Exact Mass290.06
IUPAC Name(2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide
SMILESO=C(NNc1ncccn1)[C@@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C13H11ClN4O2/c14-9-2-3-10-8(6-9)7-11(20-10)12(19)17-18-13-15-4-1-5-16-13/h1-6,11H,7H2,(H,17,19)(H,15,16,18)/t11-/m0/s1
InChIKeyLSSSUGRSJVXZHE-NSHDSACASA-N
XLogP1.58
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42893127
5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51081170
(2R)-5-chloro-N-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 35035471
(2R)-5-chloro-N-cycloheptyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006571
5-chloro-N-(3-chlorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089364
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
(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
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
5-chloro-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 46554488
5-chloro-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51295628
(2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94134387

Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide?
The IUPAC name of (2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide (CID 94104892) is (2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for (2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide?
The canonical SMILES for (2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide is O=C(NNc1ncccn1)[C@@H]1Cc2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide?
The InChIKey is LSSSUGRSJVXZHE-NSHDSACASA-N. The full InChI is InChI=1S/C13H11ClN4O2/c14-9-2-3-10-8(6-9)7-11(20-10)12(19)17-18-13-15-4-1-5-16-13/h1-6,11H,7H2,(H,17,19)(H,15,16,18)/t11-/m0/s1.
What are the key properties of (2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide?
(2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide has a molecular weight of 290.71 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 94104892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).