2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid

C18H27N5O3S — CID 42885557

About 2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid

2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid (PubChem CID 42885557) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
• PubChem CID: 42885557
• Molecular Formula: C18H27N5O3S
• Molecular Weight: 393.51 g/mol
• Exact Mass: 393.18
• IUPAC Name: 2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
• SMILES: Cc1nc2nc(SC(C)C(=O)N(C(C)C)C(C)C)nn2c(C)c1CC(=O)O
• InChI: InChI=1S/C18H27N5O3S/c1-9(2)22(10(3)4)16(26)13(7)27-18-20-17-19-11(5)14(8-15(24)25)12(6)23(17)21-18/h9-10,13H,8H2,1-7H3,(H,24,25)
• InChIKey: IPZCWWSAERAOSR-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.51
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?

The IUPAC name of 2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid (CID 42885557) is 2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid.

What is the SMILES notation for 2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?

The canonical SMILES for 2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid is Cc1nc2nc(SC(C)C(=O)N(C(C)C)C(C)C)nn2c(C)c1CC(=O)O.

What is the InChIKey of 2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?

The InChIKey is IPZCWWSAERAOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-9(2)22(10(3)4)16(26)13(7)27-18-20-17-19-11(5)14(8-15(24)25)12(6)23(17)21-18/h9-10,13H,8H2,1-7H3,(H,24,25).

What are the key properties of 2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?

2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid has a molecular weight of 393.51 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 42885557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).