6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one

C16H15ClFN3O4 — CID 152771262

IUPAC6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one
SMILESNC1(C(=O)c2ccc(Cl)cc2)NC(=O)N([C@H]2C=C[C@@H](CO)O2)C=C1F
InChIInChI=1S/C16H15ClFN3O4/c17-10-3-1-9(2-4-10)14(23)16(19)12(18)7-21(15(24)20-16)13-6-5-11(8-22)25-13/h1-7,11,13,22H,8,19H2,(H,20,24)/t11-,13+,16?/m0/s1
InChIKeyVCLLXLWPTDLADT-OBNKUBODSA-N
MW367.76 g/mol
LogP1.29
Rot. Bonds4

About 6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one

6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one (PubChem CID 152771262) has the molecular formula C16H15ClFN3O4 and a molecular weight of 367.76 g/mol. Its IUPAC name is 6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one
PubChem CID152771262
Molecular FormulaC16H15ClFN3O4
Molecular Weight367.76 g/mol
Exact Mass367.07
IUPAC Name6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one
SMILESNC1(C(=O)c2ccc(Cl)cc2)NC(=O)N([C@H]2C=C[C@@H](CO)O2)C=C1F
InChIInChI=1S/C16H15ClFN3O4/c17-10-3-1-9(2-4-10)14(23)16(19)12(18)7-21(15(24)20-16)13-6-5-11(8-22)25-13/h1-7,11,13,22H,8,19H2,(H,20,24)/t11-,13+,16?/m0/s1
InChIKeyVCLLXLWPTDLADT-OBNKUBODSA-N
XLogP1.29
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one?
The IUPAC name of 6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one (CID 152771262) is 6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one is NC1(C(=O)c2ccc(Cl)cc2)NC(=O)N([C@H]2C=C[C@@H](CO)O2)C=C1F.
What is the InChIKey of 6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one?
The InChIKey is VCLLXLWPTDLADT-OBNKUBODSA-N. The full InChI is InChI=1S/C16H15ClFN3O4/c17-10-3-1-9(2-4-10)14(23)16(19)12(18)7-21(15(24)20-16)13-6-5-11(8-22)25-13/h1-7,11,13,22H,8,19H2,(H,20,24)/t11-,13+,16?/m0/s1.
What are the key properties of 6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one?
6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one has a molecular weight of 367.76 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one is sourced from PubChem (CID 152771262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).