5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one

C22H23N5O2 — CID 137079245

About 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one

5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 137079245) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one
• PubChem CID: 137079245
• Molecular Formula: C22H23N5O2
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.19
• IUPAC Name: 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one
• SMILES: Cc1nc(-c2ccncc2)[nH]c(=O)c1CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C22H23N5O2/c1-14-17(22(29)26-21(25-14)16-7-9-24-10-8-16)11-20(28)27-12-18(19(23)13-27)15-5-3-2-4-6-15/h2-10,18-19H,11-13,23H2,1H3,(H,25,26,29)/t18-,19+/m0/s1
• InChIKey: KDAPORXLCPGNLX-RBUKOAKNSA-N
• XLogP: 1.64
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one?

The IUPAC name of 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 137079245) is 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one.

What is the SMILES notation for 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one?

The canonical SMILES for 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one is Cc1nc(-c2ccncc2)[nH]c(=O)c1CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.

What is the InChIKey of 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one?

The InChIKey is KDAPORXLCPGNLX-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-14-17(22(29)26-21(25-14)16-7-9-24-10-8-16)11-20(28)27-12-18(19(23)13-27)15-5-3-2-4-6-15/h2-10,18-19H,11-13,23H2,1H3,(H,25,26,29)/t18-,19+/m0/s1.

What are the key properties of 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one?

5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 389.46 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137079245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).