2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone

C28H20ClN3O2 — CID 170860077

IUPAC2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone
SMILESNCC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C28H20ClN3O2/c29-22-12-10-21(11-13-22)28(34)26-14-23(27(33)16-30)25-15-24(31-17-32(25)26)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-15,17H,16,30H2
InChIKeyNNJHTPGKJXQBRL-UHFFFAOYSA-N
MW465.94 g/mol
LogP5.69
Rot. Bonds6

About 2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone

2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone (PubChem CID 170860077) has the molecular formula C28H20ClN3O2 and a molecular weight of 465.94 g/mol. Its IUPAC name is 2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone
PubChem CID170860077
Molecular FormulaC28H20ClN3O2
Molecular Weight465.94 g/mol
Exact Mass465.12
IUPAC Name2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone
SMILESNCC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C28H20ClN3O2/c29-22-12-10-21(11-13-22)28(34)26-14-23(27(33)16-30)25-15-24(31-17-32(25)26)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-15,17H,16,30H2
InChIKeyNNJHTPGKJXQBRL-UHFFFAOYSA-N
XLogP5.69
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.94
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone (CID 170860077) is 2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone is NCC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12.
What is the InChIKey of 2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The InChIKey is NNJHTPGKJXQBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O2/c29-22-12-10-21(11-13-22)28(34)26-14-23(27(33)16-30)25-15-24(31-17-32(25)26)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-15,17H,16,30H2.
What are the key properties of 2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone has a molecular weight of 465.94 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 170860077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).