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

C13H19N3O3 — CID 91214172

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

(6S)-4-oxo-3-(pentan-3-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 91214172) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (6S)-4-oxo-3-(pentan-3-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-4-oxo-3-(pentan-3-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• PubChem CID: 91214172
• Molecular Formula: C13H19N3O3
• Molecular Weight: 265.31 g/mol
• Exact Mass: 265.14
• IUPAC Name: (6S)-4-oxo-3-(pentan-3-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• SMILES: CCC(CC)Nc1cnc2n(c1=O)[C@H](C(=O)O)CC2
• InChI: InChI=1S/C13H19N3O3/c1-3-8(4-2)15-9-7-14-11-6-5-10(13(18)19)16(11)12(9)17/h7-8,10,15H,3-6H2,1-2H3,(H,18,19)/t10-/m0/s1
• InChIKey: PEFRUSRSDKRVQO-JTQLQIEISA-N
• XLogP: 1.42
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	265.31
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6S)-4-oxo-3-(pentan-3-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 91214172) is (6S)-4-oxo-3-(pentan-3-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

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

The canonical SMILES for (6S)-4-oxo-3-(pentan-3-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is CCC(CC)Nc1cnc2n(c1=O)[C@H](C(=O)O)CC2.

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

The InChIKey is PEFRUSRSDKRVQO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-8(4-2)15-9-7-14-11-6-5-10(13(18)19)16(11)12(9)17/h7-8,10,15H,3-6H2,1-2H3,(H,18,19)/t10-/m0/s1.

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

(6S)-4-oxo-3-(pentan-3-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-oxo-3-(pentan-3-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 91214172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).