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

C17H14Cl2N6O3 — CID 151803120

IUPAC5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cn(Cc3coc(CO)n3)nc12
InChIInChI=1S/C17H14Cl2N6O3/c18-11-2-1-9(3-12(11)19)4-20-17-22-13-6-25(24-15(13)16(27)23-17)5-10-8-28-14(7-26)21-10/h1-3,6,8,26H,4-5,7H2,(H2,20,22,23,27)
InChIKeyRZAPJSVAJHSPTG-UHFFFAOYSA-N
MW421.24 g/mol
LogP2.57
Rot. Bonds6

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

5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 151803120) has the molecular formula C17H14Cl2N6O3 and a molecular weight of 421.24 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID151803120
Molecular FormulaC17H14Cl2N6O3
Molecular Weight421.24 g/mol
Exact Mass420.05
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cn(Cc3coc(CO)n3)nc12
InChIInChI=1S/C17H14Cl2N6O3/c18-11-2-1-9(3-12(11)19)4-20-17-22-13-6-25(24-15(13)16(27)23-17)5-10-8-28-14(7-26)21-10/h1-3,6,8,26H,4-5,7H2,(H2,20,22,23,27)
InChIKeyRZAPJSVAJHSPTG-UHFFFAOYSA-N
XLogP2.57
TPSA121.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 151803120) is 5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cn(Cc3coc(CO)n3)nc12.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is RZAPJSVAJHSPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N6O3/c18-11-2-1-9(3-12(11)19)4-20-17-22-13-6-25(24-15(13)16(27)23-17)5-10-8-28-14(7-26)21-10/h1-3,6,8,26H,4-5,7H2,(H2,20,22,23,27).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 421.24 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylamino]-2-[[2-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 151803120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).