2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one

C21H20ClN5O2 — CID 136682273

About 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one

2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136682273) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
• PubChem CID: 136682273
• Molecular Formula: C21H20ClN5O2
• Molecular Weight: 409.88 g/mol
• Exact Mass: 409.13
• IUPAC Name: 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
• SMILES: O=C1C[C@H](c2cc(=O)[nH]c(NCc3ccc(Cl)cc3)n2)CN1Cc1ccccn1
• InChI: InChI=1S/C21H20ClN5O2/c22-16-6-4-14(5-7-16)11-24-21-25-18(10-19(28)26-21)15-9-20(29)27(12-15)13-17-3-1-2-8-23-17/h1-8,10,15H,9,11-13H2,(H2,24,25,26,28)/t15-/m0/s1
• InChIKey: SIAPIPLXAUFVHP-HNNXBMFYSA-N
• XLogP: 2.95
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.88
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?

The IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one (CID 136682273) is 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?

The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one is O=C1C[C@H](c2cc(=O)[nH]c(NCc3ccc(Cl)cc3)n2)CN1Cc1ccccn1.

What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?

The InChIKey is SIAPIPLXAUFVHP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c22-16-6-4-14(5-7-16)11-24-21-25-18(10-19(28)26-21)15-9-20(29)27(12-15)13-17-3-1-2-8-23-17/h1-8,10,15H,9,11-13H2,(H2,24,25,26,28)/t15-/m0/s1.

What are the key properties of 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?

2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 409.88 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136682273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).