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

C18H21N5O4 — CID 135419329

IUPACmethyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamate
SMILESCCCOc1ccc(NC(=O)OC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C18H21N5O4/c1-5-8-27-13-7-6-11(19-18(25)26-4)9-12(13)15-20-16-14(17(24)21-15)10(2)22-23(16)3/h6-7,9H,5,8H2,1-4H3,(H,19,25)(H,20,21,24)
InChIKeyBCSVRKXVYOXOHF-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.60
Rot. Bonds5

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

methyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamate (PubChem CID 135419329) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamate
PubChem CID135419329
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Namemethyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamate
SMILESCCCOc1ccc(NC(=O)OC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C18H21N5O4/c1-5-8-27-13-7-6-11(19-18(25)26-4)9-12(13)15-20-16-14(17(24)21-15)10(2)22-23(16)3/h6-7,9H,5,8H2,1-4H3,(H,19,25)(H,20,21,24)
InChIKeyBCSVRKXVYOXOHF-UHFFFAOYSA-N
XLogP2.60
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamate?
The IUPAC name of methyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamate (CID 135419329) is methyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamate.
What is the SMILES notation for methyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamate?
The canonical SMILES for methyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamate is CCCOc1ccc(NC(=O)OC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1.
What is the InChIKey of methyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamate?
The InChIKey is BCSVRKXVYOXOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-5-8-27-13-7-6-11(19-18(25)26-4)9-12(13)15-20-16-14(17(24)21-15)10(2)22-23(16)3/h6-7,9H,5,8H2,1-4H3,(H,19,25)(H,20,21,24).
What are the key properties of methyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamate?
methyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamate has a molecular weight of 371.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamate is sourced from PubChem (CID 135419329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).