6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one

C16H19N3O4 — CID 67833907

IUPAC6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one
SMILESNC1(C(=O)c2ccccc2)C=CN([C@H]2CC[C@@H](CO)O2)C(=O)N1
InChIInChI=1S/C16H19N3O4/c17-16(14(21)11-4-2-1-3-5-11)8-9-19(15(22)18-16)13-7-6-12(10-20)23-13/h1-5,8-9,12-13,20H,6-7,10,17H2,(H,18,22)/t12-,13+,16?/m0/s1
InChIKeyQYQSIHXKMBGCDT-FTLRAWMYSA-N
MW317.34 g/mol
LogP0.56
Rot. Bonds4

About 6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one

6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one (PubChem CID 67833907) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one
PubChem CID67833907
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one
SMILESNC1(C(=O)c2ccccc2)C=CN([C@H]2CC[C@@H](CO)O2)C(=O)N1
InChIInChI=1S/C16H19N3O4/c17-16(14(21)11-4-2-1-3-5-11)8-9-19(15(22)18-16)13-7-6-12(10-20)23-13/h1-5,8-9,12-13,20H,6-7,10,17H2,(H,18,22)/t12-,13+,16?/m0/s1
InChIKeyQYQSIHXKMBGCDT-FTLRAWMYSA-N
XLogP0.56
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one?
The IUPAC name of 6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one (CID 67833907) is 6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one is NC1(C(=O)c2ccccc2)C=CN([C@H]2CC[C@@H](CO)O2)C(=O)N1.
What is the InChIKey of 6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one?
The InChIKey is QYQSIHXKMBGCDT-FTLRAWMYSA-N. The full InChI is InChI=1S/C16H19N3O4/c17-16(14(21)11-4-2-1-3-5-11)8-9-19(15(22)18-16)13-7-6-12(10-20)23-13/h1-5,8-9,12-13,20H,6-7,10,17H2,(H,18,22)/t12-,13+,16?/m0/s1.
What are the key properties of 6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one?
6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one has a molecular weight of 317.34 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one is sourced from PubChem (CID 67833907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).