(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate

C13H17N3O2 — CID 59420178

IUPAC(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate
SMILESCc1ncnc2c1ccn2COC(=O)C(C)(C)C
InChIInChI=1S/C13H17N3O2/c1-9-10-5-6-16(11(10)15-7-14-9)8-18-12(17)13(2,3)4/h5-7H,8H2,1-4H3
InChIKeyQWVUQDHCFZGJGE-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.29
Rot. Bonds2

About (4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate

(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate (PubChem CID 59420178) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate
PubChem CID59420178
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate
SMILESCc1ncnc2c1ccn2COC(=O)C(C)(C)C
InChIInChI=1S/C13H17N3O2/c1-9-10-5-6-16(11(10)15-7-14-9)8-18-12(17)13(2,3)4/h5-7H,8H2,1-4H3
InChIKeyQWVUQDHCFZGJGE-UHFFFAOYSA-N
XLogP2.29
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate (CID 59420178) is (4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate is Cc1ncnc2c1ccn2COC(=O)C(C)(C)C.
What is the InChIKey of (4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is QWVUQDHCFZGJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-10-5-6-16(11(10)15-7-14-9)8-18-12(17)13(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of (4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate?
(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 247.30 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59420178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).