methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate

C19H23N3O4S — CID 135780874

About methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate

methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate (PubChem CID 135780874) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
• PubChem CID: 135780874
• Molecular Formula: C19H23N3O4S
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.14
• IUPAC Name: methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
• SMILES: COC(=O)Cc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccccc2C(C)C)n1
• InChI: InChI=1S/C19H23N3O4S/c1-11(2)14-7-5-6-8-15(14)21-18(25)12(3)27-19-20-13(9-16(23)22-19)10-17(24)26-4/h5-9,11-12H,10H2,1-4H3,(H,21,25)(H,20,22,23)/t12-/m1/s1
• InChIKey: VJTYGWBEBHWXLC-GFCCVEGCSA-N
• XLogP: 2.73
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?

The IUPAC name of methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate (CID 135780874) is methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?

The canonical SMILES for methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccccc2C(C)C)n1.

What is the InChIKey of methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?

The InChIKey is VJTYGWBEBHWXLC-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-11(2)14-7-5-6-8-15(14)21-18(25)12(3)27-19-20-13(9-16(23)22-19)10-17(24)26-4/h5-9,11-12H,10H2,1-4H3,(H,21,25)(H,20,22,23)/t12-/m1/s1.

What are the key properties of methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?

methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate has a molecular weight of 389.48 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).