[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea

C17H20N6O3 — CID 135503843

IUPAC[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea
SMILESCCCOc1ccc(NC(N)=O)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C17H20N6O3/c1-4-7-26-12-6-5-10(19-17(18)25)8-11(12)14-20-15-13(16(24)21-14)9(2)22-23(15)3/h5-6,8H,4,7H2,1-3H3,(H3,18,19,25)(H,20,21,24)
InChIKeyPXWPWTBIYIUUEF-UHFFFAOYSA-N
MW356.39 g/mol
LogP1.91
Rot. Bonds5

About [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea

[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea (PubChem CID 135503843) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea.

Molecular Properties

Compound Name[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea
PubChem CID135503843
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea
SMILESCCCOc1ccc(NC(N)=O)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C17H20N6O3/c1-4-7-26-12-6-5-10(19-17(18)25)8-11(12)14-20-15-13(16(24)21-14)9(2)22-23(15)3/h5-6,8H,4,7H2,1-3H3,(H3,18,19,25)(H,20,21,24)
InChIKeyPXWPWTBIYIUUEF-UHFFFAOYSA-N
XLogP1.91
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]piperidine-1-carboxamide
CID 139700762
phenyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]carbamate
CID 139700751
1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]-2-methylguanidine
CID 143842589
1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea
CID 143842587
1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-ethylguanidine
CID 135885069
2-chloro-N-[3-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide
CID 139672515
N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide
CID 143842574
1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide
CID 135890169
methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide
CID 141301219
N'-[3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]pyrrolidine-1-carboximidamide
CID 135884994
2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide
CID 139668793
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea?
The IUPAC name of [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea (CID 135503843) is [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea.
What is the SMILES notation for [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea?
The canonical SMILES for [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea is CCCOc1ccc(NC(N)=O)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1.
What is the InChIKey of [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea?
The InChIKey is PXWPWTBIYIUUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-4-7-26-12-6-5-10(19-17(18)25)8-11(12)14-20-15-13(16(24)21-14)9(2)22-23(15)3/h5-6,8H,4,7H2,1-3H3,(H3,18,19,25)(H,20,21,24).
What are the key properties of [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea?
[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea has a molecular weight of 356.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea is sourced from PubChem (CID 135503843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).