methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C8H8N4O2 — CID 15625527

IUPACmethyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1c[nH]c2ncnc(N)c12
InChIInChI=1S/C8H8N4O2/c1-14-8(13)4-2-10-7-5(4)6(9)11-3-12-7/h2-3H,1H3,(H3,9,10,11,12)
InChIKeyCZYXVFNNUIUREC-UHFFFAOYSA-N
MW192.18 g/mol
LogP0.33
Rot. Bonds1

About methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 15625527) has the molecular formula C8H8N4O2 and a molecular weight of 192.18 g/mol. Its IUPAC name is methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID15625527
Molecular FormulaC8H8N4O2
Molecular Weight192.18 g/mol
Exact Mass192.06
IUPAC Namemethyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1c[nH]c2ncnc(N)c12
InChIInChI=1S/C8H8N4O2/c1-14-8(13)4-2-10-7-5(4)6(9)11-3-12-7/h2-3H,1H3,(H3,9,10,11,12)
InChIKeyCZYXVFNNUIUREC-UHFFFAOYSA-N
XLogP0.33
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 15625527) is methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1c[nH]c2ncnc(N)c12.
What is the InChIKey of methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is CZYXVFNNUIUREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2/c1-14-8(13)4-2-10-7-5(4)6(9)11-3-12-7/h2-3H,1H3,(H3,9,10,11,12).
What are the key properties of methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 192.18 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 15625527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).