5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C15H15Cl2N5O2 — CID 154941964

IUPAC5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCN(c1ccc(Cl)c(Cl)c1)c1nc2c(CCO)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C15H15Cl2N5O2/c1-21(8-3-4-9(16)10(17)7-8)15-18-12-11(5-6-23)20-22(2)13(12)14(24)19-15/h3-4,7,23H,5-6H2,1-2H3,(H,18,19,24)
InChIKeyRVTOIORHMVOTHE-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.27
Rot. Bonds4

About 5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154941964) has the molecular formula C15H15Cl2N5O2 and a molecular weight of 368.22 g/mol. Its IUPAC name is 5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154941964
Molecular FormulaC15H15Cl2N5O2
Molecular Weight368.22 g/mol
Exact Mass367.06
IUPAC Name5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCN(c1ccc(Cl)c(Cl)c1)c1nc2c(CCO)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C15H15Cl2N5O2/c1-21(8-3-4-9(16)10(17)7-8)15-18-12-11(5-6-23)20-22(2)13(12)14(24)19-15/h3-4,7,23H,5-6H2,1-2H3,(H,18,19,24)
InChIKeyRVTOIORHMVOTHE-UHFFFAOYSA-N
XLogP2.27
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154941964) is 5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CN(c1ccc(Cl)c(Cl)c1)c1nc2c(CCO)nn(C)c2c(=O)[nH]1.
What is the InChIKey of 5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RVTOIORHMVOTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5O2/c1-21(8-3-4-9(16)10(17)7-8)15-18-12-11(5-6-23)20-22(2)13(12)14(24)19-15/h3-4,7,23H,5-6H2,1-2H3,(H,18,19,24).
What are the key properties of 5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 368.22 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154941964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).