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

C11H15N3O3 — CID 90966739

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

(6S)-4-oxo-3-(propan-2-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 90966739) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is (6S)-4-oxo-3-(propan-2-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-4-oxo-3-(propan-2-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• PubChem CID: 90966739
• Molecular Formula: C11H15N3O3
• Molecular Weight: 237.26 g/mol
• Exact Mass: 237.11
• IUPAC Name: (6S)-4-oxo-3-(propan-2-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• SMILES: CC(C)Nc1cnc2n(c1=O)[C@H](C(=O)O)CC2
• InChI: InChI=1S/C11H15N3O3/c1-6(2)13-7-5-12-9-4-3-8(11(16)17)14(9)10(7)15/h5-6,8,13H,3-4H2,1-2H3,(H,16,17)/t8-/m0/s1
• InChIKey: VXWSEOQLGYFPMO-QMMMGPOBSA-N
• XLogP: 0.64
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	237.26
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6S)-4-oxo-3-(propan-2-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 90966739) is (6S)-4-oxo-3-(propan-2-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

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

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

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

The InChIKey is VXWSEOQLGYFPMO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-6(2)13-7-5-12-9-4-3-8(11(16)17)14(9)10(7)15/h5-6,8,13H,3-4H2,1-2H3,(H,16,17)/t8-/m0/s1.

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

(6S)-4-oxo-3-(propan-2-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 237.26 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-oxo-3-(propan-2-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90966739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).