2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

C21H20N6O2 — CID 87412078

IUPAC2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc([C@@H]2COCCN(c3nc(-c4ccncn4)cc(=O)n3C)C2)cc1
InChIInChI=1S/C21H20N6O2/c1-22-17-5-3-15(4-6-17)16-12-27(9-10-29-13-16)21-25-19(11-20(28)26(21)2)18-7-8-23-14-24-18/h3-8,11,14,16H,9-10,12-13H2,2H3/t16-/m0/s1
InChIKeyPYWUFGFQPJCHJW-INIZCTEOSA-N
MW388.43 g/mol
LogP2.41
Rot. Bonds3

About 2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (PubChem CID 87412078) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
PubChem CID87412078
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc([C@@H]2COCCN(c3nc(-c4ccncn4)cc(=O)n3C)C2)cc1
InChIInChI=1S/C21H20N6O2/c1-22-17-5-3-15(4-6-17)16-12-27(9-10-29-13-16)21-25-19(11-20(28)26(21)2)18-7-8-23-14-24-18/h3-8,11,14,16H,9-10,12-13H2,2H3/t16-/m0/s1
InChIKeyPYWUFGFQPJCHJW-INIZCTEOSA-N
XLogP2.41
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (CID 87412078) is 2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is [C-]#[N+]c1ccc([C@@H]2COCCN(c3nc(-c4ccncn4)cc(=O)n3C)C2)cc1.
What is the InChIKey of 2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The InChIKey is PYWUFGFQPJCHJW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-22-17-5-3-15(4-6-17)16-12-27(9-10-29-13-16)21-25-19(11-20(28)26(21)2)18-7-8-23-14-24-18/h3-8,11,14,16H,9-10,12-13H2,2H3/t16-/m0/s1.
What are the key properties of 2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one has a molecular weight of 388.43 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is sourced from PubChem (CID 87412078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).