ethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate

C17H21FN2O2 — CID 15103668

IUPACethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CCCN2CN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H21FN2O2/c1-2-22-17(21)15-11-19(12-20-9-3-4-16(15)20)10-13-5-7-14(18)8-6-13/h5-8H,2-4,9-12H2,1H3
InChIKeyYCWJJVSWKVIUTE-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.51
Rot. Bonds4

About ethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 15103668) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID15103668
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Nameethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CCCN2CN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H21FN2O2/c1-2-22-17(21)15-11-19(12-20-9-3-4-16(15)20)10-13-5-7-14(18)8-6-13/h5-8H,2-4,9-12H2,1H3
InChIKeyYCWJJVSWKVIUTE-UHFFFAOYSA-N
XLogP2.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 15103668) is ethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CCCN2CN(Cc2ccc(F)cc2)C1.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is YCWJJVSWKVIUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-2-22-17(21)15-11-19(12-20-9-3-4-16(15)20)10-13-5-7-14(18)8-6-13/h5-8H,2-4,9-12H2,1H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)methyl]-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 15103668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).