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

C29H25ClN2O3 — CID 132604670

IUPAC2-[8-(2-chlorobenzoyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone
SMILESCOc1ccc(-c2c(CC(=O)c3ccccc3)c(C(=O)c3ccccc3Cl)c3n2CCCN3)cc1
InChIInChI=1S/C29H25ClN2O3/c1-35-21-14-12-20(13-15-21)27-23(18-25(33)19-8-3-2-4-9-19)26(29-31-16-7-17-32(27)29)28(34)22-10-5-6-11-24(22)30/h2-6,8-15,31H,7,16-18H2,1H3
InChIKeyWWUSOSUVNFCGAX-UHFFFAOYSA-N
MW484.98 g/mol
LogP6.29
Rot. Bonds7

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

2-[8-(2-chlorobenzoyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone (PubChem CID 132604670) has the molecular formula C29H25ClN2O3 and a molecular weight of 484.98 g/mol. Its IUPAC name is 2-[8-(2-chlorobenzoyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[8-(2-chlorobenzoyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone
PubChem CID132604670
Molecular FormulaC29H25ClN2O3
Molecular Weight484.98 g/mol
Exact Mass484.16
IUPAC Name2-[8-(2-chlorobenzoyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone
SMILESCOc1ccc(-c2c(CC(=O)c3ccccc3)c(C(=O)c3ccccc3Cl)c3n2CCCN3)cc1
InChIInChI=1S/C29H25ClN2O3/c1-35-21-14-12-20(13-15-21)27-23(18-25(33)19-8-3-2-4-9-19)26(29-31-16-7-17-32(27)29)28(34)22-10-5-6-11-24(22)30/h2-6,8-15,31H,7,16-18H2,1H3
InChIKeyWWUSOSUVNFCGAX-UHFFFAOYSA-N
XLogP6.29
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-chlorobenzoyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone?
The IUPAC name of 2-[8-(2-chlorobenzoyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone (CID 132604670) is 2-[8-(2-chlorobenzoyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone.
What is the SMILES notation for 2-[8-(2-chlorobenzoyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone?
The canonical SMILES for 2-[8-(2-chlorobenzoyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone is COc1ccc(-c2c(CC(=O)c3ccccc3)c(C(=O)c3ccccc3Cl)c3n2CCCN3)cc1.
What is the InChIKey of 2-[8-(2-chlorobenzoyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone?
The InChIKey is WWUSOSUVNFCGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O3/c1-35-21-14-12-20(13-15-21)27-23(18-25(33)19-8-3-2-4-9-19)26(29-31-16-7-17-32(27)29)28(34)22-10-5-6-11-24(22)30/h2-6,8-15,31H,7,16-18H2,1H3.
What are the key properties of 2-[8-(2-chlorobenzoyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone?
2-[8-(2-chlorobenzoyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone has a molecular weight of 484.98 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-chlorobenzoyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7-yl]-1-phenylethanone is sourced from PubChem (CID 132604670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).