ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C21H18Cl3N5O3 — CID 12986828

About ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 12986828) has the molecular formula C21H18Cl3N5O3 and a molecular weight of 494.77 g/mol. Its IUPAC name is ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• PubChem CID: 12986828
• Molecular Formula: C21H18Cl3N5O3
• Molecular Weight: 494.77 g/mol
• Exact Mass: 493.05
• IUPAC Name: ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1cc(Cl)ncn1
• InChI: InChI=1S/C21H18Cl3N5O3/c1-2-32-21(31)16(29-18-8-17(24)26-11-27-18)7-12-3-5-13(6-4-12)28-20(30)19-14(22)9-25-10-15(19)23/h3-6,8-11,16H,2,7H2,1H3,(H,28,30)(H,26,27,29)/t16-/m0/s1
• InChIKey: GOMRSPJZBZHORE-INIZCTEOSA-N
• XLogP: 4.67
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.77
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 12986828) is ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1cc(Cl)ncn1.

What is the InChIKey of ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The InChIKey is GOMRSPJZBZHORE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18Cl3N5O3/c1-2-32-21(31)16(29-18-8-17(24)26-11-27-18)7-12-3-5-13(6-4-12)28-20(30)19-14(22)9-25-10-15(19)23/h3-6,8-11,16H,2,7H2,1H3,(H,28,30)(H,26,27,29)/t16-/m0/s1.

What are the key properties of ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 494.77 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 12986828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).