[7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate

C16H15N3O2 — CID 156771350

IUPAC[7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1cn(C)c2ncnc(-c3ccc(C)cc3)c12
InChIInChI=1S/C16H15N3O2/c1-10-4-6-12(7-5-10)15-14-13(21-11(2)20)8-19(3)16(14)18-9-17-15/h4-9H,1-3H3
InChIKeyBPZWQWSPSHAWHP-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.87
Rot. Bonds2

About [7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate

[7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate (PubChem CID 156771350) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is [7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate
PubChem CID156771350
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name[7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1cn(C)c2ncnc(-c3ccc(C)cc3)c12
InChIInChI=1S/C16H15N3O2/c1-10-4-6-12(7-5-10)15-14-13(21-11(2)20)8-19(3)16(14)18-9-17-15/h4-9H,1-3H3
InChIKeyBPZWQWSPSHAWHP-UHFFFAOYSA-N
XLogP2.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate?
The IUPAC name of [7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate (CID 156771350) is [7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate.
What is the SMILES notation for [7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate?
The canonical SMILES for [7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate is CC(=O)Oc1cn(C)c2ncnc(-c3ccc(C)cc3)c12.
What is the InChIKey of [7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate?
The InChIKey is BPZWQWSPSHAWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-10-4-6-12(7-5-10)15-14-13(21-11(2)20)8-19(3)16(14)18-9-17-15/h4-9H,1-3H3.
What are the key properties of [7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate?
[7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate has a molecular weight of 281.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-4-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl] acetate is sourced from PubChem (CID 156771350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).