4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one

C17H21N3O5 — CID 10871734

About 4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one

4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one (PubChem CID 10871734) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one
• PubChem CID: 10871734
• Molecular Formula: C17H21N3O5
• Molecular Weight: 347.37 g/mol
• Exact Mass: 347.15
• IUPAC Name: 4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one
• SMILES: COCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1Nc1ccccc1
• InChI: InChI=1S/C17H21N3O5/c1-24-10-11-8-20(15-7-13(22)14(9-21)25-15)17(23)19-16(11)18-12-5-3-2-4-6-12/h2-6,8,13-15,21-22H,7,9-10H2,1H3,(H,18,19,23)/t13-,14+,15+/m0/s1
• InChIKey: ZWKFHMPJZDRPSU-RRFJBIMHSA-N
• XLogP: 0.77
• TPSA: 105.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.37
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one?

The IUPAC name of 4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one (CID 10871734) is 4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one.

What is the SMILES notation for 4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one?

The canonical SMILES for 4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one is COCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1Nc1ccccc1.

What is the InChIKey of 4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one?

The InChIKey is ZWKFHMPJZDRPSU-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-24-10-11-8-20(15-7-13(22)14(9-21)25-15)17(23)19-16(11)18-12-5-3-2-4-6-12/h2-6,8,13-15,21-22H,7,9-10H2,1H3,(H,18,19,23)/t13-,14+,15+/m0/s1.

What are the key properties of 4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one?

4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one has a molecular weight of 347.37 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anilino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one is sourced from PubChem (CID 10871734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).