7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine

C15H21N3O — CID 157442770

IUPAC7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine
SMILESC=C(OCn1ccc2c(C)nc(C)nc21)C(C)(C)C
InChIInChI=1S/C15H21N3O/c1-10-13-7-8-18(14(13)17-12(3)16-10)9-19-11(2)15(4,5)6/h7-8H,2,9H2,1,3-6H3
InChIKeyBRWBHSKNVGFEDJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.58
Rot. Bonds3

About 7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine

7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine (PubChem CID 157442770) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine
PubChem CID157442770
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine
SMILESC=C(OCn1ccc2c(C)nc(C)nc21)C(C)(C)C
InChIInChI=1S/C15H21N3O/c1-10-13-7-8-18(14(13)17-12(3)16-10)9-19-11(2)15(4,5)6/h7-8H,2,9H2,1,3-6H3
InChIKeyBRWBHSKNVGFEDJ-UHFFFAOYSA-N
XLogP3.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

7-tert-butyl-2,4-dimethylpyrrolo[2,3-d]pyrimidine
CID 140735408
7-tert-butyl-2,4-dimethylpyrrolo[2,3-d]pyrimidine;7-tert-butyl-2,3-dimethylpyrrolo[2,3-d]pyrimidin-4-one
CID 163794174
methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate
CID 155689578
1-ethyl-4,6-dimethylpyrrolo[2,3-b]pyridin-5-ol
CID 56839063
(2S)-3-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)propane-1,2-diol
CID 134823803
7-[(1R)-3,3-diethylcyclopentyl]-2,4-dimethylpyrrolo[2,3-d]pyrimidine
CID 58492855
ethane;5-fluoro-3-[(2-methyl-4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyridin-2-amine
CID 176927490
[2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate
CID 11346459
[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 118067193
trimethyl-[2-[(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl]silane
CID 59420154
[4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
CID 123945054
[4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 67203834

Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine (CID 157442770) is 7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine is C=C(OCn1ccc2c(C)nc(C)nc21)C(C)(C)C.
What is the InChIKey of 7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine?
The InChIKey is BRWBHSKNVGFEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10-13-7-8-18(14(13)17-12(3)16-10)9-19-11(2)15(4,5)6/h7-8H,2,9H2,1,3-6H3.
What are the key properties of 7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine?
7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine has a molecular weight of 259.35 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylbut-1-en-2-yloxymethyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 157442770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).