2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone

C29H25FN2O3 — CID 132604677

IUPAC2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone
SMILESCOc1ccc(C(=O)c2c(CC(=O)c3ccccc3)c(-c3ccc(F)cc3)n3c2NCCC3)cc1
InChIInChI=1S/C29H25FN2O3/c1-35-23-14-10-21(11-15-23)28(34)26-24(18-25(33)19-6-3-2-4-7-19)27(20-8-12-22(30)13-9-20)32-17-5-16-31-29(26)32/h2-4,6-15,31H,5,16-18H2,1H3
InChIKeyAYANVAVGHVJSJC-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.77
Rot. Bonds7

About 2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone

2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone (PubChem CID 132604677) has the molecular formula C29H25FN2O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone
PubChem CID132604677
Molecular FormulaC29H25FN2O3
Molecular Weight468.53 g/mol
Exact Mass468.18
IUPAC Name2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone
SMILESCOc1ccc(C(=O)c2c(CC(=O)c3ccccc3)c(-c3ccc(F)cc3)n3c2NCCC3)cc1
InChIInChI=1S/C29H25FN2O3/c1-35-23-14-10-21(11-15-23)28(34)26-24(18-25(33)19-6-3-2-4-7-19)27(20-8-12-22(30)13-9-20)32-17-5-16-31-29(26)32/h2-4,6-15,31H,5,16-18H2,1H3
InChIKeyAYANVAVGHVJSJC-UHFFFAOYSA-N
XLogP5.77
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone?
The IUPAC name of 2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone (CID 132604677) is 2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone?
The canonical SMILES for 2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone is COc1ccc(C(=O)c2c(CC(=O)c3ccccc3)c(-c3ccc(F)cc3)n3c2NCCC3)cc1.
What is the InChIKey of 2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone?
The InChIKey is AYANVAVGHVJSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O3/c1-35-23-14-10-21(11-15-23)28(34)26-24(18-25(33)19-6-3-2-4-7-19)27(20-8-12-22(30)13-9-20)32-17-5-16-31-29(26)32/h2-4,6-15,31H,5,16-18H2,1H3.
What are the key properties of 2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone?
2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone has a molecular weight of 468.53 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-8-(4-methoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone is sourced from PubChem (CID 132604677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).