(6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

C14H21N3O3 — CID 91421454

About (6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

(6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 91421454) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• PubChem CID: 91421454
• Molecular Formula: C14H21N3O3
• Molecular Weight: 279.34 g/mol
• Exact Mass: 279.16
• IUPAC Name: (6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• SMILES: CCCNc1cnc2n(c1=O)[C@H](C(=O)O)C[C@H]2CCC
• InChI: InChI=1S/C14H21N3O3/c1-3-5-9-7-11(14(19)20)17-12(9)16-8-10(13(17)18)15-6-4-2/h8-9,11,15H,3-7H2,1-2H3,(H,19,20)/t9-,11+/m1/s1
• InChIKey: SLJAYVCIKWFDFT-KOLCDFICSA-N
• XLogP: 1.98
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.34
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?

The IUPAC name of (6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 91421454) is (6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

What is the SMILES notation for (6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?

The canonical SMILES for (6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is CCCNc1cnc2n(c1=O)[C@H](C(=O)O)C[C@H]2CCC.

What is the InChIKey of (6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?

The InChIKey is SLJAYVCIKWFDFT-KOLCDFICSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-5-9-7-11(14(19)20)17-12(9)16-8-10(13(17)18)15-6-4-2/h8-9,11,15H,3-7H2,1-2H3,(H,19,20)/t9-,11+/m1/s1.

What are the key properties of (6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?

(6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8R)-4-oxo-8-propyl-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 91421454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).