ethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate

C18H20N4O2 — CID 44531070

IUPACethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate
SMILESCCOC(=O)Cn1ccc2c(NCc3ccccc3)nc(C)nc21
InChIInChI=1S/C18H20N4O2/c1-3-24-16(23)12-22-10-9-15-17(20-13(2)21-18(15)22)19-11-14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3,(H,19,20,21)
InChIKeyHFHVHTFOLJYEPW-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.91
Rot. Bonds6

About ethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate

ethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate (PubChem CID 44531070) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate
PubChem CID44531070
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Nameethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate
SMILESCCOC(=O)Cn1ccc2c(NCc3ccccc3)nc(C)nc21
InChIInChI=1S/C18H20N4O2/c1-3-24-16(23)12-22-10-9-15-17(20-13(2)21-18(15)22)19-11-14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3,(H,19,20,21)
InChIKeyHFHVHTFOLJYEPW-UHFFFAOYSA-N
XLogP2.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate?
The IUPAC name of ethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate (CID 44531070) is ethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate?
The canonical SMILES for ethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate is CCOC(=O)Cn1ccc2c(NCc3ccccc3)nc(C)nc21.
What is the InChIKey of ethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate?
The InChIKey is HFHVHTFOLJYEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-3-24-16(23)12-22-10-9-15-17(20-13(2)21-18(15)22)19-11-14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate?
ethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate has a molecular weight of 324.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate is sourced from PubChem (CID 44531070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).