N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine

C18H22N6O — CID 42887319

IUPACN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCN1CC(CN(C)c2ncnc3c2cnn3C)Oc2ccccc21
InChIInChI=1S/C18H22N6O/c1-4-24-11-13(25-16-8-6-5-7-15(16)24)10-22(2)17-14-9-21-23(3)18(14)20-12-19-17/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyMNGGFDFYWTXERC-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.09
Rot. Bonds4

About N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine

N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 42887319) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID42887319
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC NameN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCN1CC(CN(C)c2ncnc3c2cnn3C)Oc2ccccc21
InChIInChI=1S/C18H22N6O/c1-4-24-11-13(25-16-8-6-5-7-15(16)24)10-22(2)17-14-9-21-23(3)18(14)20-12-19-17/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyMNGGFDFYWTXERC-UHFFFAOYSA-N
XLogP2.09
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine (CID 42887319) is N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine is CCN1CC(CN(C)c2ncnc3c2cnn3C)Oc2ccccc21.
What is the InChIKey of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is MNGGFDFYWTXERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-4-24-11-13(25-16-8-6-5-7-15(16)24)10-22(2)17-14-9-21-23(3)18(14)20-12-19-17/h5-9,12-13H,4,10-11H2,1-3H3.
What are the key properties of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine?
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 338.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 42887319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).