propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate

C22H26N4O4 — CID 56531842

About propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate

propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate (PubChem CID 56531842) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 56531842
• Molecular Formula: C22H26N4O4
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.20
• IUPAC Name: propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)NC(CC(=O)OC(C)C)c1ccccc1
• InChI: InChI=1S/C22H26N4O4/c1-13(2)30-22(29)11-18(16-8-6-5-7-9-16)24-20(27)10-17-14(3)23-19-12-21(28)25-26(19)15(17)4/h5-9,12-13,18H,10-11H2,1-4H3,(H,24,27)(H,25,28)
• InChIKey: RMDVDIVCCPCECV-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate (CID 56531842) is propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate is Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)NC(CC(=O)OC(C)C)c1ccccc1.

What is the InChIKey of propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is RMDVDIVCCPCECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-13(2)30-22(29)11-18(16-8-6-5-7-9-16)24-20(27)10-17-14(3)23-19-12-21(28)25-26(19)15(17)4/h5-9,12-13,18H,10-11H2,1-4H3,(H,24,27)(H,25,28).

What are the key properties of propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate?

propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 410.47 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 56531842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).