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

C12H17N3O3 — CID 90790705

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

(6S)-3-(2-methylpropylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 90790705) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (6S)-3-(2-methylpropylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(2-methylpropylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• PubChem CID: 90790705
• Molecular Formula: C12H17N3O3
• Molecular Weight: 251.29 g/mol
• Exact Mass: 251.13
• IUPAC Name: (6S)-3-(2-methylpropylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• SMILES: CC(C)CNc1cnc2n(c1=O)[C@H](C(=O)O)CC2
• InChI: InChI=1S/C12H17N3O3/c1-7(2)5-13-8-6-14-10-4-3-9(12(17)18)15(10)11(8)16/h6-7,9,13H,3-5H2,1-2H3,(H,17,18)/t9-/m0/s1
• InChIKey: YCOBKRLCLDMDSC-VIFPVBQESA-N
• XLogP: 0.88
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	251.29
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6S)-3-(2-methylpropylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 90790705) is (6S)-3-(2-methylpropylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

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

The canonical SMILES for (6S)-3-(2-methylpropylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is CC(C)CNc1cnc2n(c1=O)[C@H](C(=O)O)CC2.

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

The InChIKey is YCOBKRLCLDMDSC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(2)5-13-8-6-14-10-4-3-9(12(17)18)15(10)11(8)16/h6-7,9,13H,3-5H2,1-2H3,(H,17,18)/t9-/m0/s1.

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

(6S)-3-(2-methylpropylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(2-methylpropylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90790705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).