5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

C16H12Cl2N6O2 — CID 151126599

About 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 151126599) has the molecular formula C16H12Cl2N6O2 and a molecular weight of 391.22 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 151126599
• Molecular Formula: C16H12Cl2N6O2
• Molecular Weight: 391.22 g/mol
• Exact Mass: 390.04
• IUPAC Name: 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(Cc3ncco3)c12
• InChI: InChI=1S/C16H12Cl2N6O2/c17-10-2-1-9(5-11(10)18)6-20-16-22-12-7-21-24(14(12)15(25)23-16)8-13-19-3-4-26-13/h1-5,7H,6,8H2,(H2,20,22,23,25)
• InChIKey: MTIABRKKQWZELA-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.22
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 151126599) is 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(Cc3ncco3)c12.

What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is MTIABRKKQWZELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N6O2/c17-10-2-1-9(5-11(10)18)6-20-16-22-12-7-21-24(14(12)15(25)23-16)8-13-19-3-4-26-13/h1-5,7H,6,8H2,(H2,20,22,23,25).

What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?

5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 391.22 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 151126599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).