cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid

C13H19N3O3 — CID 136876806

About cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid (PubChem CID 136876806) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
• PubChem CID: 136876806
• Molecular Formula: C13H19N3O3
• Molecular Weight: 265.31 g/mol
• Exact Mass: 265.14
• IUPAC Name: cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
• SMILES: CC(C)c1nc(N[C@H]2CC[C@@H](C(=O)O)C2)cc(=O)[nH]1
• InChI: InChI=1S/C13H19N3O3/c1-7(2)12-15-10(6-11(17)16-12)14-9-4-3-8(5-9)13(18)19/h6-9H,3-5H2,1-2H3,(H,18,19)(H2,14,15,16,17)/t8-,9+/m1/s1
• InChIKey: ZJPSCNKFKAXHRH-BDAKNGLRSA-N
• XLogP: 1.56
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	265.31
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid (CID 136876806) is cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid is CC(C)c1nc(N[C@H]2CC[C@@H](C(=O)O)C2)cc(=O)[nH]1.

What is the InChIKey of cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid?

The InChIKey is ZJPSCNKFKAXHRH-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-7(2)12-15-10(6-11(17)16-12)14-9-4-3-8(5-9)13(18)19/h6-9H,3-5H2,1-2H3,(H,18,19)(H2,14,15,16,17)/t8-,9+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid?

cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 136876806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).