ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate

C16H22N6O4 — CID 68707711

About ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate

ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate (PubChem CID 68707711) has the molecular formula C16H22N6O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate
• PubChem CID: 68707711
• Molecular Formula: C16H22N6O4
• Molecular Weight: 362.39 g/mol
• Exact Mass: 362.17
• IUPAC Name: ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cc(NCC(=O)OC(C)(C)C)ncn2)c1N
• InChI: InChI=1S/C16H22N6O4/c1-5-25-15(24)10-7-21-22(14(10)17)12-6-11(19-9-20-12)18-8-13(23)26-16(2,3)4/h6-7,9H,5,8,17H2,1-4H3,(H,18,19,20)
• InChIKey: VAVZHAXILJYGAW-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.39
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate (CID 68707711) is ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(NCC(=O)OC(C)(C)C)ncn2)c1N.

What is the InChIKey of ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate?

The InChIKey is VAVZHAXILJYGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O4/c1-5-25-15(24)10-7-21-22(14(10)17)12-6-11(19-9-20-12)18-8-13(23)26-16(2,3)4/h6-7,9H,5,8,17H2,1-4H3,(H,18,19,20).

What are the key properties of ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate?

ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 68707711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).