5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one

C12H10BrClN6O — CID 66308116

IUPAC5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2nc(Cl)c3cnn(C)c3n2)c(=O)c1Br
InChIInChI=1S/C12H10BrClN6O/c1-6-9(13)12(21)20(5-15-6)4-8-17-10(14)7-3-16-19(2)11(7)18-8/h3,5H,4H2,1-2H3
InChIKeyFYYCUZKSBOGXSO-UHFFFAOYSA-N
MW369.61 g/mol
LogP1.69
Rot. Bonds2

About 5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one

5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one (PubChem CID 66308116) has the molecular formula C12H10BrClN6O and a molecular weight of 369.61 g/mol. Its IUPAC name is 5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one
PubChem CID66308116
Molecular FormulaC12H10BrClN6O
Molecular Weight369.61 g/mol
Exact Mass367.98
IUPAC Name5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2nc(Cl)c3cnn(C)c3n2)c(=O)c1Br
InChIInChI=1S/C12H10BrClN6O/c1-6-9(13)12(21)20(5-15-6)4-8-17-10(14)7-3-16-19(2)11(7)18-8/h3,5H,4H2,1-2H3
InChIKeyFYYCUZKSBOGXSO-UHFFFAOYSA-N
XLogP1.69
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.61
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one (CID 66308116) is 5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one is Cc1ncn(Cc2nc(Cl)c3cnn(C)c3n2)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is FYYCUZKSBOGXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN6O/c1-6-9(13)12(21)20(5-15-6)4-8-17-10(14)7-3-16-19(2)11(7)18-8/h3,5H,4H2,1-2H3.
What are the key properties of 5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one?
5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 369.61 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66308116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).