(2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide

C16H10N4O3 — CID 98271032

IUPAC(2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide
SMILESN#C[C@H](C(=O)Nc1ncccn1)C(=O)c1coc2ccccc12
InChIInChI=1S/C16H10N4O3/c17-8-11(15(22)20-16-18-6-3-7-19-16)14(21)12-9-23-13-5-2-1-4-10(12)13/h1-7,9,11H,(H,18,19,20,22)/t11-/m0/s1
InChIKeyYXJAKSANVSMDOJ-NSHDSACASA-N
MW306.28 g/mol
LogP2.18
Rot. Bonds4

About (2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide

(2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide (PubChem CID 98271032) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is (2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide
PubChem CID98271032
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name(2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide
SMILESN#C[C@H](C(=O)Nc1ncccn1)C(=O)c1coc2ccccc12
InChIInChI=1S/C16H10N4O3/c17-8-11(15(22)20-16-18-6-3-7-19-16)14(21)12-9-23-13-5-2-1-4-10(12)13/h1-7,9,11H,(H,18,19,20,22)/t11-/m0/s1
InChIKeyYXJAKSANVSMDOJ-NSHDSACASA-N
XLogP2.18
TPSA108.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide?
The IUPAC name of (2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide (CID 98271032) is (2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide.
What is the SMILES notation for (2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide?
The canonical SMILES for (2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide is N#C[C@H](C(=O)Nc1ncccn1)C(=O)c1coc2ccccc12.
What is the InChIKey of (2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide?
The InChIKey is YXJAKSANVSMDOJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H10N4O3/c17-8-11(15(22)20-16-18-6-3-7-19-16)14(21)12-9-23-13-5-2-1-4-10(12)13/h1-7,9,11H,(H,18,19,20,22)/t11-/m0/s1.
What are the key properties of (2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide?
(2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide has a molecular weight of 306.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 98271032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).