(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate

C18H19N5O4 — CID 135789954

IUPAC(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate
SMILESO=C(OCn1ncc2c(=O)[nH]cnc21)c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C18H19N5O4/c24-17-15-9-21-23(16(15)19-11-20-17)12-27-18(25)14-3-1-2-13(8-14)10-22-4-6-26-7-5-22/h1-3,8-9,11H,4-7,10,12H2,(H,19,20,24)
InChIKeyNPBZYWHKNPFNOQ-UHFFFAOYSA-N
MW369.38 g/mol
LogP0.77
Rot. Bonds5

About (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate

(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate (PubChem CID 135789954) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Name(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate
PubChem CID135789954
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate
SMILESO=C(OCn1ncc2c(=O)[nH]cnc21)c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C18H19N5O4/c24-17-15-9-21-23(16(15)19-11-20-17)12-27-18(25)14-3-1-2-13(8-14)10-22-4-6-26-7-5-22/h1-3,8-9,11H,4-7,10,12H2,(H,19,20,24)
InChIKeyNPBZYWHKNPFNOQ-UHFFFAOYSA-N
XLogP0.77
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 5-benzamido-1-[2-(benzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 6620111
Ethyl 5-(3-fluorobenzamido)-1-[2-(3-fluorobenzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 12005147
Ethyl 5-(2-fluorobenzamido)-1-[2-(2-fluorobenzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 6622694
Ethyl 5-(4-fluorobenzamido)-1-[2-(4-fluorobenzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 12005124
(4-Oxo-2,4-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate
CID 135789938
(4-oxo-2H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl 4-(morpholin-4-ylmethyl)benzoate
CID 135789953
Allopurinol,N-(4-(4-methylpiperizinylmethyl)benz
CID 135789958
(4-oxo-2H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 135789959
Ethyl 2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate
CID 17523262
Methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate
CID 2445450
Ethyl 5-(4-methylbenzamido)-1-[2-(4-methylbenzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 6622727
methyl 4-(3-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)propanamido)benzoate
CID 16882032

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate (CID 135789954) is (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate is O=C(OCn1ncc2c(=O)[nH]cnc21)c1cccc(CN2CCOCC2)c1.
What is the InChIKey of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate?
The InChIKey is NPBZYWHKNPFNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c24-17-15-9-21-23(16(15)19-11-20-17)12-27-18(25)14-3-1-2-13(8-14)10-22-4-6-26-7-5-22/h1-3,8-9,11H,4-7,10,12H2,(H,19,20,24).
What are the key properties of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate?
(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate has a molecular weight of 369.38 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 135789954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).