ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate

C21H21N3O3 — CID 169489873

IUPACethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate
SMILESCCOC(=O)c1ccc(C2=CN(c3ccccc3)C3C(=O)NCNC23)cc1
InChIInChI=1S/C21H21N3O3/c1-2-27-21(26)15-10-8-14(9-11-15)17-12-24(16-6-4-3-5-7-16)19-18(17)22-13-23-20(19)25/h3-12,18-19,22H,2,13H2,1H3,(H,23,25)
InChIKeyNQPCZMBAFQELIN-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.14
Rot. Bonds4

About ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate

ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate (PubChem CID 169489873) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate
PubChem CID169489873
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Nameethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate
SMILESCCOC(=O)c1ccc(C2=CN(c3ccccc3)C3C(=O)NCNC23)cc1
InChIInChI=1S/C21H21N3O3/c1-2-27-21(26)15-10-8-14(9-11-15)17-12-24(16-6-4-3-5-7-16)19-18(17)22-13-23-20(19)25/h3-12,18-19,22H,2,13H2,1H3,(H,23,25)
InChIKeyNQPCZMBAFQELIN-UHFFFAOYSA-N
XLogP2.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate?
The IUPAC name of ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate (CID 169489873) is ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate?
The canonical SMILES for ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate is CCOC(=O)c1ccc(C2=CN(c3ccccc3)C3C(=O)NCNC23)cc1.
What is the InChIKey of ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate?
The InChIKey is NQPCZMBAFQELIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-27-21(26)15-10-8-14(9-11-15)17-12-24(16-6-4-3-5-7-16)19-18(17)22-13-23-20(19)25/h3-12,18-19,22H,2,13H2,1H3,(H,23,25).
What are the key properties of ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate?
ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate has a molecular weight of 363.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate is sourced from PubChem (CID 169489873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).