ethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C17H18N4O2 — CID 91928591

IUPACethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccc(N(C)C)cc3)c12
InChIInChI=1S/C17H18N4O2/c1-4-23-17(22)13-9-18-16-14(13)15(19-10-20-16)11-5-7-12(8-6-11)21(2)3/h5-10H,4H2,1-3H3,(H,18,19,20)
InChIKeyBEHBSLVENAZCTB-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.87
Rot. Bonds4

About ethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 91928591) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is ethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID91928591
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Nameethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccc(N(C)C)cc3)c12
InChIInChI=1S/C17H18N4O2/c1-4-23-17(22)13-9-18-16-14(13)15(19-10-20-16)11-5-7-12(8-6-11)21(2)3/h5-10H,4H2,1-3H3,(H,18,19,20)
InChIKeyBEHBSLVENAZCTB-UHFFFAOYSA-N
XLogP2.87
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 91928591) is ethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3ccc(N(C)C)cc3)c12.
What is the InChIKey of ethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is BEHBSLVENAZCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-4-23-17(22)13-9-18-16-14(13)15(19-10-20-16)11-5-7-12(8-6-11)21(2)3/h5-10H,4H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 310.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(dimethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 91928591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).