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

C12H17N3O3 — CID 91082084

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

(6S)-3-(butan-2-ylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 91082084) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (6S)-3-(butan-2-ylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(butan-2-ylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• PubChem CID: 91082084
• Molecular Formula: C12H17N3O3
• Molecular Weight: 251.29 g/mol
• Exact Mass: 251.13
• IUPAC Name: (6S)-3-(butan-2-ylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• SMILES: CCC(C)Nc1cnc2n(c1=O)[C@H](C(=O)O)CC2
• InChI: InChI=1S/C12H17N3O3/c1-3-7(2)14-8-6-13-10-5-4-9(12(17)18)15(10)11(8)16/h6-7,9,14H,3-5H2,1-2H3,(H,17,18)/t7?,9-/m0/s1
• InChIKey: JZXDFUVPSPDBRU-NETXQHHPSA-N
• XLogP: 1.03
• 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	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6S)-3-(butan-2-ylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 91082084) is (6S)-3-(butan-2-ylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

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

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

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

The InChIKey is JZXDFUVPSPDBRU-NETXQHHPSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-7(2)14-8-6-13-10-5-4-9(12(17)18)15(10)11(8)16/h6-7,9,14H,3-5H2,1-2H3,(H,17,18)/t7?,9-/m0/s1.

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

(6S)-3-(butan-2-ylamino)-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 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(butan-2-ylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 91082084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).