1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone

C19H23ClN4O3 — CID 69370083

About 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone

1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone (PubChem CID 69370083) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone
• PubChem CID: 69370083
• Molecular Formula: C19H23ClN4O3
• Molecular Weight: 390.87 g/mol
• Exact Mass: 390.15
• IUPAC Name: 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone
• SMILES: COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(C)=O)cc1Cl
• InChI: InChI=1S/C19H23ClN4O3/c1-12(26)15-10-22-19(24-7-3-4-14(24)11-25)23-18(15)21-9-13-5-6-17(27-2)16(20)8-13/h5-6,8,10,14,25H,3-4,7,9,11H2,1-2H3,(H,21,22,23)/t14-/m0/s1
• InChIKey: ZKVBUXINNNFHDQ-AWEZNQCLSA-N
• XLogP: 2.91
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.87
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone?

The IUPAC name of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone (CID 69370083) is 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone?

The canonical SMILES for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone is COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(C)=O)cc1Cl.

What is the InChIKey of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone?

The InChIKey is ZKVBUXINNNFHDQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-12(26)15-10-22-19(24-7-3-4-14(24)11-25)23-18(15)21-9-13-5-6-17(27-2)16(20)8-13/h5-6,8,10,14,25H,3-4,7,9,11H2,1-2H3,(H,21,22,23)/t14-/m0/s1.

What are the key properties of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone?

1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone has a molecular weight of 390.87 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 69370083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).