(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide

C18H21Cl2N3O2S — CID 135720279

About (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide

(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 135720279) has the molecular formula C18H21Cl2N3O2S and a molecular weight of 414.36 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 135720279
• Molecular Formula: C18H21Cl2N3O2S
• Molecular Weight: 414.36 g/mol
• Exact Mass: 413.07
• IUPAC Name: (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: CCCc1cc(=O)[nH]c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C18H21Cl2N3O2S/c1-4-5-13-9-16(24)23-18(22-13)26-11(3)17(25)21-10(2)14-7-6-12(19)8-15(14)20/h6-11H,4-5H2,1-3H3,(H,21,25)(H,22,23,24)/t10-,11+/m0/s1
• InChIKey: VOXNIIXQVPVQHX-WDEREUQCSA-N
• XLogP: 4.39
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.36
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?

The IUPAC name of (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 135720279) is (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide.

What is the SMILES notation for (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?

The canonical SMILES for (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide is CCCc1cc(=O)[nH]c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)n1.

What is the InChIKey of (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?

The InChIKey is VOXNIIXQVPVQHX-WDEREUQCSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2S/c1-4-5-13-9-16(24)23-18(22-13)26-11(3)17(25)21-10(2)14-7-6-12(19)8-15(14)20/h6-11H,4-5H2,1-3H3,(H,21,25)(H,22,23,24)/t10-,11+/m0/s1.

What are the key properties of (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?

(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 414.36 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135720279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).