2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid

C16H17N3O3 — CID 166331126

IUPAC2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NC[C@@H]2C[C@H](c3ccccc3)CO2)n1
InChIInChI=1S/C16H17N3O3/c20-15(21)14-6-7-17-16(19-14)18-9-13-8-12(10-22-13)11-4-2-1-3-5-11/h1-7,12-13H,8-10H2,(H,20,21)(H,17,18,19)/t12-,13-/m0/s1
InChIKeyJCWNBMKYQHEFHM-STQMWFEESA-N
MW299.33 g/mol
LogP2.16
Rot. Bonds5

About 2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid

2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid (PubChem CID 166331126) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid
PubChem CID166331126
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NC[C@@H]2C[C@H](c3ccccc3)CO2)n1
InChIInChI=1S/C16H17N3O3/c20-15(21)14-6-7-17-16(19-14)18-9-13-8-12(10-22-13)11-4-2-1-3-5-11/h1-7,12-13H,8-10H2,(H,20,21)(H,17,18,19)/t12-,13-/m0/s1
InChIKeyJCWNBMKYQHEFHM-STQMWFEESA-N
XLogP2.16
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid (CID 166331126) is 2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(NC[C@@H]2C[C@H](c3ccccc3)CO2)n1.
What is the InChIKey of 2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The InChIKey is JCWNBMKYQHEFHM-STQMWFEESA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15(21)14-6-7-17-16(19-14)18-9-13-8-12(10-22-13)11-4-2-1-3-5-11/h1-7,12-13H,8-10H2,(H,20,21)(H,17,18,19)/t12-,13-/m0/s1.
What are the key properties of 2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 166331126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).