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

C16H17Cl2N5O3 — CID 151107940

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCOCCOCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C16H17Cl2N5O3/c1-25-4-5-26-9-23-14-13(8-20-23)21-16(22-15(14)24)19-7-10-2-3-11(17)12(18)6-10/h2-3,6,8H,4-5,7,9H2,1H3,(H2,19,21,22,24)
InChIKeyMPMSYVBXCQGDNG-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.66
Rot. Bonds8

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

5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 151107940) has the molecular formula C16H17Cl2N5O3 and a molecular weight of 398.25 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID151107940
Molecular FormulaC16H17Cl2N5O3
Molecular Weight398.25 g/mol
Exact Mass397.07
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCOCCOCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C16H17Cl2N5O3/c1-25-4-5-26-9-23-14-13(8-20-23)21-16(22-15(14)24)19-7-10-2-3-11(17)12(18)6-10/h2-3,6,8H,4-5,7,9H2,1H3,(H2,19,21,22,24)
InChIKeyMPMSYVBXCQGDNG-UHFFFAOYSA-N
XLogP2.66
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 151107940) is 5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is COCCOCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MPMSYVBXCQGDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O3/c1-25-4-5-26-9-23-14-13(8-20-23)21-16(22-15(14)24)19-7-10-2-3-11(17)12(18)6-10/h2-3,6,8H,4-5,7,9H2,1H3,(H2,19,21,22,24).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 398.25 g/mol, XLogP of 2.66, 8 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-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 151107940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).